General Information of the Compound
| Compound ID |
CP0847510
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| Compound Name |
(5S,8S,14S,17S,20S,23S)-23-((S)-2-((S)-2-amino-4-(methylthio)butanamido)-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 |
C56H76N12O11S2
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| Molecular Weight |
1157.431
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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](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCSC)C(N)=O
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| InChI |
InChI=1S/C56H76N12O11S2/c1-34(2)25-41(51(74)63-40(49(58)72)22-24-81-5)62-47(69)32-60-55(78)46(28-37-19-13-8-14-20-37)68(3)56(79)45(27-36-17-11-7-12-18-36)67-52(75)42(26-35-15-9-6-10-16-35)65-54(77)44(30-48(70)71)66-53(76)43(29-38-31-59-33-61-38)64-50(73)39(57)21-23-80-4/h6-20,31,33-34,39-46H,21-30,32,57H2,1-5H3,(H2,58,72)(H,59,61)(H,60,78)(H,62,69)(H,63,74)(H,64,73)(H,65,77)(H,66,76)(H,67,75)(H,70,71)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
HJVIUJGGUUQSJE-QVWIHFFISA-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