General Information of the Compound
| Compound ID |
CP0493467
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,8S,11S,20S)-20-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(2-carboxyethyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C150H232N42O47
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| Molecular Weight |
3375.753
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C150H232N42O47/c1-16-76(10)120(147(237)169-79(13)125(215)179-103(59-84-62-161-89-32-21-20-31-87(84)89)138(228)181-100(56-73(4)5)139(229)189-118(74(6)7)145(235)177-91(33-22-25-51-151)128(218)163-65-111(202)170-90(36-28-54-160-150(156)157)127(217)162-64-109(155)200)191-140(230)102(57-82-29-18-17-19-30-82)182-134(224)98(45-50-116(209)210)176-132(222)92(34-23-26-52-152)172-124(214)78(12)167-123(213)77(11)168-131(221)96(41-46-108(154)199)171-112(203)66-164-130(220)95(44-49-115(207)208)175-136(226)99(55-72(2)3)180-137(227)101(58-83-37-39-86(198)40-38-83)183-142(232)105(68-193)185-144(234)107(70-195)186-146(236)119(75(8)9)190-141(231)104(61-117(211)212)184-143(233)106(69-194)187-149(239)122(81(15)197)192-135(225)97-42-47-110(201)159-53-27-24-35-93(173-126(216)88(153)60-85-63-158-71-166-85)133(223)174-94(43-48-114(205)206)129(219)165-67-113(204)188-121(80(14)196)148(238)178-97/h17-21,29-32,37-40,62-63,71-81,88,90-107,118-122,161,193-198H,16,22-28,33-36,41-61,64-70,151-153H2,1-15H3,(H2,154,199)(H2,155,200)(H,158,166)(H,159,201)(H,162,217)(H,163,218)(H,164,220)(H,165,219)(H,167,213)(H,168,221)(H,169,237)(H,170,202)(H,171,203)(H,172,214)(H,173,216)(H,174,223)(H,175,226)(H,176,222)(H,177,235)(H,178,238)(H,179,215)(H,180,227)(H,181,228)(H,182,224)(H,183,232)(H,184,233)(H,185,234)(H,186,236)(H,187,239)(H,188,204)(H,189,229)(H,190,231)(H,191,230)(H,192,225)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,156,157,160)/t76-,77-,78-,79-,80+,81+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,118-,119-,120-,121-,122-/m0/s1
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| InChIKey |
NCBWSPITXWVPMW-DQURJSKKSA-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: PT01356, Glucagon-like peptide 1 receptor