General Information of the Compound
| Compound ID |
CP0910305
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| Compound Name |
(5S,8S,14S,17S,20S,23S)-23-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-14,17,20-tribenzyl-5-carbamoyl-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid
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| Structure |
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| Formula |
C51H67N11O10S
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| Molecular Weight |
1026.231
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
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| InChI |
InChI=1S/C51H67N11O10S/c1-31(2)22-38(47(68)58-37(45(53)66)20-21-73-4)57-43(63)29-55-50(71)42(25-34-18-12-7-13-19-34)62(3)51(72)41(24-33-16-10-6-11-17-33)61-48(69)39(23-32-14-8-5-9-15-32)60-49(70)40(27-44(64)65)59-46(67)36(52)26-35-28-54-30-56-35/h5-19,28,30-31,36-42H,20-27,29,52H2,1-4H3,(H2,53,66)(H,54,56)(H,55,71)(H,57,63)(H,58,68)(H,59,67)(H,60,70)(H,61,69)(H,64,65)/t36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
NIWKIHXBAXGNHR-FVMQRRFMSA-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