General Information of the Compound
| Compound ID |
CP0541892
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-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]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1-dodecyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]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 |
C169H253N45O50S2
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| Molecular Weight |
3779.282
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| Canonical SMILES |
CCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)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](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/C169H253N45O50S2/c1-12-13-14-15-16-17-18-19-20-31-61-214-131(229)75-125(167(214)264)266-83-124(163(260)191-106(52-55-127(173)225)145(242)201-117(72-132(230)231)153(250)198-113(65-91-34-23-21-24-35-91)156(253)211-135(87(6)7)164(261)193-107(53-56-128(174)226)146(243)199-115(69-95-76-184-101-39-28-27-38-99(95)101)152(249)195-109(63-85(2)3)148(245)192-108(57-62-265-11)147(244)200-116(71-129(175)227)158(255)212-136(88(8)219)139(176)236)209-144(241)104(42-33-60-183-169(179)180)187-142(239)103(41-32-59-182-168(177)178)189-161(258)122(81-217)207-155(252)119(74-134(234)235)202-149(246)110(64-86(4)5)194-150(247)111(67-93-43-47-97(222)48-44-93)196-143(240)102(40-29-30-58-170)188-160(257)121(80-216)206-151(248)112(68-94-45-49-98(223)50-46-94)197-154(251)118(73-133(232)233)203-162(259)123(82-218)208-166(263)138(90(10)221)213-157(254)114(66-92-36-25-22-26-37-92)204-165(262)137(89(9)220)210-130(228)78-185-141(238)105(51-54-126(172)224)190-159(256)120(79-215)205-140(237)100(171)70-96-77-181-84-186-96/h21-28,34-39,43-50,76-77,84-90,100,102-125,135-138,184,215-223H,12-20,29-33,40-42,51-75,78-83,170-171H2,1-11H3,(H2,172,224)(H2,173,225)(H2,174,226)(H2,175,227)(H2,176,236)(H,181,186)(H,185,238)(H,187,239)(H,188,257)(H,189,258)(H,190,256)(H,191,260)(H,192,245)(H,193,261)(H,194,247)(H,195,249)(H,196,240)(H,197,251)(H,198,250)(H,199,243)(H,200,244)(H,201,242)(H,202,246)(H,203,259)(H,204,262)(H,205,237)(H,206,248)(H,207,252)(H,208,263)(H,209,241)(H,210,228)(H,211,253)(H,212,255)(H,213,254)(H,230,231)(H,232,233)(H,234,235)(H4,177,178,182)(H4,179,180,183)/t88-,89-,90-,100+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125?,135+,136+,137+,138+/m1/s1
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| InChIKey |
LETAIVGIJSJURH-GUQPDBRLSA-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