General Information of the Compound
| Compound ID |
CP0478159
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1-hexadecyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C170H254N42O50S2
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| Molecular Weight |
3750.28
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C1=O
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| InChI |
InChI=1S/C170H254N42O50S2/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-36-63-212-133(227)77-127(169(212)262)264-85-126(165(258)188-106(45-37-62-181-170(178)179)145(238)185-90(8)142(235)186-108(55-58-129(174)223)147(240)199-119(74-134(228)229)155(248)196-115(67-94-38-28-26-29-39-94)158(251)209-137(89(6)7)166(259)191-109(56-59-130(175)224)148(241)197-117(71-98-78-182-104-43-33-32-42-102(98)104)154(247)193-111(65-87(2)3)150(243)190-110(60-64-263-12)149(242)198-118(73-131(176)225)160(253)210-138(91(9)217)141(177)234)207-164(257)124(83-215)205-157(250)121(76-136(232)233)200-151(244)112(66-88(4)5)192-152(245)113(69-96-46-50-100(220)51-47-96)194-146(239)105(44-34-35-61-171)187-162(255)123(82-214)204-153(246)114(70-97-48-52-101(221)53-49-97)195-156(249)120(75-135(230)231)201-163(256)125(84-216)206-168(261)140(93(11)219)211-159(252)116(68-95-40-30-27-31-41-95)202-167(260)139(92(10)218)208-132(226)80-183-144(237)107(54-57-128(173)222)189-161(254)122(81-213)203-143(236)103(172)72-99-79-180-86-184-99/h26-33,38-43,46-53,78-79,86-93,103,105-127,137-140,182,213-221H,13-25,34-37,44-45,54-77,80-85,171-172H2,1-12H3,(H2,173,222)(H2,174,223)(H2,175,224)(H2,176,225)(H2,177,234)(H,180,184)(H,183,237)(H,185,238)(H,186,235)(H,187,255)(H,188,258)(H,189,254)(H,190,243)(H,191,259)(H,192,245)(H,193,247)(H,194,239)(H,195,249)(H,196,248)(H,197,241)(H,198,242)(H,199,240)(H,200,244)(H,201,256)(H,202,260)(H,203,236)(H,204,246)(H,205,250)(H,206,261)(H,207,257)(H,208,226)(H,209,251)(H,210,253)(H,211,252)(H,228,229)(H,230,231)(H,232,233)(H4,178,179,181)/t90-,91+,92+,93+,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127?,137-,138-,139-,140-/m0/s1
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| InChIKey |
COOBXIXWQNJTLS-NVTXHAGTSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor