Ala-val-ser-glu-his-gln-leu-leu-his-asp-lys-gly-lys-ser-ile-gln-asp-leu-arg-arg-arg-phe-phe-leu-his-
PubChem CID
71312130
Structure
Molecular Formula
Synonyms
- 112955-31-4
- ALA-VAL-SER-GLU-HIS-GLN-LEU-LEU-HIS-ASP-LYS-GLY-LYS-SER-ILE-GLN-ASP-LEU-ARG-ARG-ARG-PHE-PHE-LEU-HIS-
- Ala-Val-Ser-Glu-His-Gln-Leu-Leu-His-Asp-Lys-Gly-Lys-Ser-Ile-Gln-Asp-Leu-Arg-Arg-Arg-Phe-Phe-Leu-His-His-Leu-Ile-Ala-Glu-Ile-His-Thr-Ala-NH2
- DTXSID50746724
- PUBCHEM_71312130
Molecular Weight
4017 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2013-05-17
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
IUPAC Condensed
H-Ala-Val-Ser-Glu-His-Gln-Leu-Leu-His-Asp-Lys-Gly-Lys-Ser-Ile-Gln-Asp-Leu-Arg-Arg-Arg-Phe-Phe-Leu-His-His-Leu-Ile-Ala-Glu-Ile-His-Thr-Ala-NH2
Sequence
AVSEHQLLHDKGKSIQDLRRRFFLHHLIAEIHTA
PLN
H-AVSEHQLLHDKGKSIQDLRRRFFLHHLIAEIHTA-[NH2]
HELM
PEPTIDE1{A.V.S.E.H.Q.L.L.H.D.K.G.K.S.I.Q.D.L.R.R.R.F.F.L.H.H.L.I.A.E.I.H.T.A.[am]}$$$$
IUPAC
L-alanyl-L-valyl-L-seryl-L-alpha-glutamyl-L-histidyl-L-glutaminyl-L-leucyl-L-leucyl-L-histidyl-L-alpha-aspartyl-L-lysyl-glycyl-L-lysyl-L-seryl-L-isoleucyl-L-glutaminyl-L-alpha-aspartyl-L-leucyl-L-arginyl-L-arginyl-L-arginyl-L-phenylalanyl-L-phenylalanyl-L-leucyl-L-histidyl-L-histidyl-L-leucyl-L-isoleucyl-L-alanyl-L-alpha-glutamyl-L-isoleucyl-L-histidyl-L-threonyl-L-alaninamide
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C180H288N58O47/c1-23-94(16)141(174(282)208-99(21)147(255)210-116(51-55-137(247)248)156(264)235-143(96(18)25-3)176(284)231-128(72-107-79-197-87-206-107)170(278)238-144(100(22)241)177(285)207-98(20)145(186)253)236-169(277)121(65-92(12)13)222-164(272)125(69-104-76-194-84-203-104)228-165(273)126(70-105-77-195-85-204-105)226-160(268)120(64-91(10)11)220-161(269)123(67-102-41-30-27-31-42-102)224-162(270)122(66-101-39-28-26-29-40-101)223-152(260)112(47-38-60-200-180(191)192)213-150(258)110(45-36-58-198-178(187)188)212-151(259)111(46-37-59-199-179(189)190)214-157(265)117(61-88(4)5)221-168(276)130(74-139(251)252)229-154(262)114(49-53-134(185)243)217-175(283)142(95(17)24-2)237-172(280)132(82-240)232-149(257)109(44-33-35-57-182)209-135(244)80-201-148(256)108(43-32-34-56-181)211-167(275)129(73-138(249)250)230-166(274)127(71-106-78-196-86-205-106)227-159(267)119(63-90(8)9)219-158(266)118(62-89(6)7)218-153(261)113(48-52-133(184)242)215-163(271)124(68-103-75-193-83-202-103)225-155(263)115(50-54-136(245)246)216-171(279)131(81-239)233-173(281)140(93(14)15)234-146(254)97(19)183/h26-31,39-42,75-79,83-100,108-132,140-144,239-241H,23-25,32-38,43-74,80-82,181-183H2,1-22H3,(H2,184,242)(H2,185,243)(H2,186,253)(H,193,202)(H,194,203)(H,195,204)(H,196,205)(H,197,206)(H,201,256)(H,207,285)(H,208,282)(H,209,244)(H,210,255)(H,211,275)(H,212,259)(H,213,258)(H,214,265)(H,215,271)(H,216,279)(H,217,283)(H,218,261)(H,219,266)(H,220,269)(H,221,276)(H,222,272)(H,223,260)(H,224,270)(H,225,263)(H,226,268)(H,227,267)(H,228,273)(H,229,262)(H,230,274)(H,231,284)(H,232,257)(H,233,281)(H,234,254)(H,235,264)(H,236,277)(H,237,280)(H,238,278)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H4,187,188,198)(H4,189,190,199)(H4,191,192,200)/t94-,95-,96-,97-,98-,99-,100+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,140-,141-,142-,143-,144-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
YUTJVTMXUNTCEG-WBTWNKCNSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C180H288N58O47
Computed by PubChem 2.2 (PubChem release 2024.11.20)
112955-31-4
- 112955-31-4
- ALA-VAL-SER-GLU-HIS-GLN-LEU-LEU-HIS-ASP-LYS-GLY-LYS-SER-ILE-GLN-ASP-LEU-ARG-ARG-ARG-PHE-PHE-LEU-HIS-
- Ala-Val-Ser-Glu-His-Gln-Leu-Leu-His-Asp-Lys-Gly-Lys-Ser-Ile-Gln-Asp-Leu-Arg-Arg-Arg-Phe-Phe-Leu-His-His-Leu-Ile-Ala-Glu-Ile-His-Thr-Ala-NH2
- DTXSID50746724
- PUBCHEM_71312130
- DA-57216
- pTH-Related Protein (1-34) amide (human, mouse, rat) trifluoroacetate salt
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
4017 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-14.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
60
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
58
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
140
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
4015.1962434 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
4014.1928885 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
1710Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
285
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
9540
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
37
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 2021.10.14)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSToxPUBCHEM_71312130https://comptox.epa.gov/dashboard/DTXSID50746724
- WikidataPUBCHEM_71312130https://www.wikidata.org/wiki/Q83154183
- PubChem
CONTENTS