General Information of the Compound
| Compound ID |
CP0507170
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| Compound Name |
4-[2-(2-{4-[2-(2-Acetylamino-3-methyl-butyrylamino)-3-carbamoyl-propionylamino]-3-hydroxy-6-methyl-heptanoylamino}-3-methyl-butyrylamino)-propionylamino]-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid(N-acetyl-Val-Asn-Sta-Val-Ala-Glu-Phe-COOH)
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| Structure |
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| Formula |
C41H64N8O13
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| Molecular Weight |
877.006
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| Canonical SMILES |
CC(C)CC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(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/C41H64N8O13/c1-20(2)16-27(46-38(58)28(18-31(42)52)47-40(60)34(21(3)4)44-24(8)50)30(51)19-32(53)49-35(22(5)6)39(59)43-23(7)36(56)45-26(14-15-33(54)55)37(57)48-29(41(61)62)17-25-12-10-9-11-13-25/h9-13,20-23,26-30,34-35,51H,14-19H2,1-8H3,(H2,42,52)(H,43,59)(H,44,50)(H,45,56)(H,46,58)(H,47,60)(H,48,57)(H,49,53)(H,54,55)(H,61,62)/t23-,26-,27?,28-,29-,30?,34-,35-/m0/s1
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| InChIKey |
ZWEOSGYJDKFDML-ZKZXMJOLSA-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