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Kisspeptin-54 (human)

PubChem CID
126480204
Structure
Kisspeptin-54 (human)_small.png
Molecular Formula
Synonyms
  • Kisspeptin-54 (human)
  • G13223
  • SR-05000014313
  • SR-05000014313-1
Molecular Weight
5857 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-04-14
  • Modify:
    2025-01-25
See also: Kisspeptins (preferred).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Kisspeptin-54 (human).png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Gly-Thr-Ser-Leu-Ser-Pro-Pro-Pro-Glu-Ser-Ser-Gly-Ser-Arg-Gln-Gln-Pro-Gly-Leu-Ser-Ala-Pro-His-Ser-Arg-Gln-Ile-Pro-Ala-Pro-Gln-Gly-Ala-Val-Leu-Val-Gln-Arg-Glu-Lys-Asp-Leu-Pro-Asn-Tyr-Asn-Trp-Asn-Ser-Phe-Gly-Leu-Arg-Phe-NH2
Sequence
GTSLSPPPESSGSRQQPGLSAPHSRQIPAPQGAVLVQREKDLPNYNWNSFGLRF
PLN
H-GTSLSPPPESSGSRQQPGLSAPHSRQIPAPQGAVLVQREKDLPNYNWNSFGLRF-[NH2]
HELM
PEPTIDE1{G.T.S.L.S.P.P.P.E.S.S.G.S.R.Q.Q.P.G.L.S.A.P.H.S.R.Q.I.P.A.P.Q.G.A.V.L.V.Q.R.E.K.D.L.P.N.Y.N.W.N.S.F.G.L.R.F.[am]}$$$$
IUPAC
glycyl-L-threonyl-L-seryl-L-leucyl-L-seryl-L-prolyl-L-prolyl-L-prolyl-L-alpha-glutamyl-L-seryl-L-seryl-glycyl-L-seryl-L-arginyl-L-glutaminyl-L-glutaminyl-L-prolyl-glycyl-L-leucyl-L-seryl-L-alanyl-L-prolyl-L-histidyl-L-seryl-L-arginyl-L-glutaminyl-L-isoleucyl-L-prolyl-L-alanyl-L-prolyl-L-glutaminyl-glycyl-L-alanyl-L-valyl-L-leucyl-L-valyl-L-glutaminyl-L-arginyl-L-alpha-glutamyl-L-lysyl-L-alpha-aspartyl-L-leucyl-L-prolyl-L-asparagyl-L-tyrosyl-L-asparagyl-L-tryptophyl-L-asparagyl-L-seryl-L-phenylalanyl-glycyl-L-leucyl-L-arginyl-L-phenylalaninamide

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 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-4-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
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

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
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

KAHDONZOCXSKII-NJVVDGNHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 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=CNC=N9)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
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C258H401N79O78
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
5857 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-28
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
83
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
85
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
185
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
5855.9907341 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
5853.9840244 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
2520 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
415
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
15500
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
51
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

6 Chemical Vendors

7 Patents

7.1 Chemical Co-Occurrences in Patents

7.2 Chemical-Disease Co-Occurrences in Patents

7.3 Chemical-Gene Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

CONTENTS