Kisspeptin

Molecular Formula

C258H401N79O78

Molecular Weight

5857 g/mol

Monoisotopic Mass

5853.9840244 Da

Polar Area

2520Ų

Complexity

15500

XLogP

-28

Heavy Atom Count

475

Hydrogen Bond Donor Count

83

Hydrogen Bond Acceptor Count

85

Rotatable Bond Count

185

Physical Appearance

Fine White Lyophilized Powder

PubChem LCSS

PuBChem LCSS

CID

71306396

CAS

388138-21-4

InChI

1S/C258H401N79O78/c1-21-131(16)204(329-220(381)152(70-77-189(264)351)301-213(374)147(53-34-84-281-257(274)275)299-234(395)173(118-341)322-226(387)164(103-140-110-278-123-288-140)315-242(403)181-58-38-87-331(181)247(408)133(18)290-232(393)172(117-340)321-222(383)158(95-125(4)5)293-197(359)114-287-238(399)178-55-36-88-332(178)249(410)155(71-78-190(265)352)306-218(379)150(68-75-187(262)349)300-212(373)146(52-33-83-280-256(272)273)298-233(394)171(116-339)294-198(360)113-286-210(371)170(115-338)319-237(398)175(120-343)320-219(380)154(73-80-200(363)364)304-241(402)183-60-40-90-334(183)252(413)185-62-43-93-337(185)253(414)184-61-42-92-336(184)251(412)177(122-345)325-223(384)159(96-126(6)7)308-236(397)176(121-344)324-246(407)205(135(20)346)326-194(356)108-260)254(415)335-91-41-56-179(335)239(400)291-134(19)248(409)330-86-37-57-180(330)240(401)303-149(67-74-186(261)348)208(369)284-111-195(357)289-132(17)207(368)327-202(129(12)13)245(406)317-160(97-127(8)9)231(392)328-203(130(14)15)244(405)305-151(69-76-188(263)350)216(377)296-145(51-32-82-279-255(270)271)211(372)302-153(72-79-199(361)362)217(378)295-144(50-30-31-81-259)215(376)314-168(107-201(365)366)230(391)318-169(98-128(10)11)250(411)333-89-39-59-182(333)243(404)316-167(106-193(268)355)228(389)310-162(101-138-63-65-141(347)66-64-138)224(385)312-165(104-191(266)353)227(388)311-163(102-139-109-283-143-49-29-28-48-142(139)143)225(386)313-166(105-192(267)354)229(390)323-174(119-342)235(396)309-161(100-137-46-26-23-27-47-137)209(370)285-112-196(358)292-157(94-124(2)3)221(382)297-148(54-35-85-282-258(276)277)214(375)307-156(206(269)367)99-136-44-24-22-25-45-136/h22-29,44-49,63-66,109-110,123-135,144-185,202-205,283,338-347H,21,30-43,50-62,67-108,111-122,259-260H2,1-20H3,(H2,261,348)(H2,262,349)(H2,263,350)(H2,264,351)(H2,265,352)(H2,266,353)(H2,267,354)(H2,268,355)(H2,269,367)(H,278,288)(H,284,369)(H,285,370)(H,286,371)(H,287,399)(H,289,357)(H,290,393)(H,291,400)(H,292,358)(H,293,359)(H,294,360)(H,295,378)(H,296,377)(H,297,382)(H,298,394)(H,299,395)(H,300,373)(H,301,374)(H,302,372)(H,303,401)(H,304,402)(H,305,405)(H,306,379)(H,307,375)(H,308,397)(H,309,396)(H,310,389)(H,311,388)(H,312,385)(H,313,386)(H,314,376)(H,315,403)(H,316,404)(H,317,406)(H,318,391)(H,319,398)(H,320,380)(H,321,383)(H,322,387)(H,323,390)(H,324,407)(H,325,384)(H,326,356)(H,327,368)(H,328,392)(H,329,381)(H,361,362)(H,363,364)(H,365,366)(H4,270,271,279)(H4,272,273,280)(H4,274,275,281)(H4,276,277,282)/t131-,132-,133-,134-,135+,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,202-,203-,204-,205-/m0/s1

InChIKey

KAHDONZOCXSKII-NJVVDGNHSA-N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC9=CN=CN9)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN

IUPAC Name

(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid