General Information of the Compound
| Compound ID |
CP0535062
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| Compound Name |
4-[2-(2-{4-[2-(2-Acetylamino-3-methyl-butyrylamino)-4-methylsulfanyl-butyrylamino]-3-hydroxy-6-methyl-heptanoylamino}-3-methyl-butyrylamino)-propionylamino]-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid(N-acetyl-Val-Met-Sta-Val-Ala-Glu-Phe-COOH)
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| Structure |
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| Formula |
C42H67N7O12S
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| Molecular Weight |
894.102
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C42H67N7O12S/c1-22(2)19-30(47-39(57)29(17-18-62-9)46-41(59)35(23(3)4)44-26(8)50)32(51)21-33(52)49-36(24(5)6)40(58)43-25(7)37(55)45-28(15-16-34(53)54)38(56)48-31(42(60)61)20-27-13-11-10-12-14-27/h10-14,22-25,28-32,35-36,51H,15-21H2,1-9H3,(H,43,58)(H,44,50)(H,45,55)(H,46,59)(H,47,57)(H,48,56)(H,49,52)(H,53,54)(H,60,61)/t25-,28-,29-,30?,31-,32?,35-,36-/m0/s1
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| InChIKey |
IUBJRDXEGAYCQB-ZLXUVULKSA-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