CID 155817394
PubChem CID
155817394
Structure
Molecular Formula
Synonyms
GTPL1141
Molecular Weight
3796.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2021-03-19
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
IUPAC Condensed
H-His-Ala-Asp-Gly-Ser-Phe-Ser-Asp-Glu-Met-Asn-Thr-Ile-Leu-Asp-Asn-Leu-Ala-Thr-Arg-Asp-Phe-Ile-Asn-Trp-Leu-Ile-Gln-Thr-Lys-Ile-Thr-Asp-OH
Sequence
HADGSFSDEMNTILDNLATRDFINWLIQTKITD
PLN
H-HADGSFSDEMNTILDNLATRDFINWLIQTKITD-OH
HELM
PEPTIDE1{H.A.D.G.S.F.S.D.E.M.N.T.I.L.D.N.L.A.T.R.D.F.I.N.W.L.I.Q.T.K.I.T.D}$$$$
IUPAC
L-histidyl-L-alanyl-L-alpha-aspartyl-glycyl-L-seryl-L-phenylalanyl-L-seryl-L-alpha-aspartyl-L-alpha-glutamyl-L-methionyl-L-asparagyl-L-threonyl-L-isoleucyl-L-leucyl-L-alpha-aspartyl-L-asparagyl-L-leucyl-L-alanyl-L-threonyl-L-arginyl-L-alpha-aspartyl-L-phenylalanyl-L-isoleucyl-L-asparagyl-L-tryptophyl-L-leucyl-L-isoleucyl-L-glutaminyl-L-threonyl-L-lysyl-L-isoleucyl-L-threonyl-L-aspartic acid
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C166H256N44O56S/c1-22-77(11)126(157(257)187-96(45-47-115(169)217)142(242)208-131(84(18)214)162(262)185-94(43-34-35-50-167)141(241)203-129(80(14)25-4)160(260)210-132(85(19)215)163(263)201-112(165(265)266)67-125(232)233)204-152(252)101(55-76(9)10)190-146(246)104(58-89-68-177-93-42-33-32-41-91(89)93)193-148(248)106(61-117(171)219)200-158(258)127(78(12)23-2)205-153(253)103(57-88-39-30-27-31-40-88)191-150(250)110(65-123(228)229)196-138(238)95(44-36-51-176-166(173)174)186-161(261)130(83(17)213)207-135(235)82(16)181-143(243)99(53-74(5)6)189-147(247)105(60-116(170)218)195-151(251)111(66-124(230)231)197-144(244)100(54-75(7)8)199-159(259)128(79(13)24-3)206-164(264)133(86(20)216)209-154(254)107(62-118(172)220)194-140(240)98(49-52-267-21)184-139(239)97(46-48-120(222)223)183-149(249)109(64-122(226)227)198-156(256)114(72-212)202-145(245)102(56-87-37-28-26-29-38-87)192-155(255)113(71-211)182-119(221)70-178-137(237)108(63-121(224)225)188-134(234)81(15)180-136(236)92(168)59-90-69-175-73-179-90/h26-33,37-42,68-69,73-86,92,94-114,126-133,177,211-216H,22-25,34-36,43-67,70-72,167-168H2,1-21H3,(H2,169,217)(H2,170,218)(H2,171,219)(H2,172,220)(H,175,179)(H,178,237)(H,180,236)(H,181,243)(H,182,221)(H,183,249)(H,184,239)(H,185,262)(H,186,261)(H,187,257)(H,188,234)(H,189,247)(H,190,246)(H,191,250)(H,192,255)(H,193,248)(H,194,240)(H,195,251)(H,196,238)(H,197,244)(H,198,256)(H,199,259)(H,200,258)(H,201,263)(H,202,245)(H,203,241)(H,204,252)(H,205,253)(H,206,264)(H,207,235)(H,208,242)(H,209,254)(H,210,260)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,265,266)(H4,173,174,176)/t77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,126-,127-,128-,129-,130-,131-,132-,133-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
JPRUMPQGPCFDGW-CWHSZFSPSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CNC=N5)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C166H256N44O56S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
3796.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-15.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
55
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
61
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
126
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
3794.8291090 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
3793.8257542 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
1670 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
267
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
9150
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
40
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 2021.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- IUPHAR/BPS Guide to PHARMACOLOGYLICENSEThe Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)https://www.guidetopharmacology.org/about.jsp#licenseglucagon-like peptide 2https://www.guidetopharmacology.org/GRAC/LigandDisplayForward?ligandId=1141Guide to Pharmacology Target Classificationhttps://www.guidetopharmacology.org/targets.jsp
- PubChem
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