General Information of the Compound
| Compound ID |
CP0430287
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| Compound Name |
2-{2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(1H-indol-3-yl)-propionylamino]-propionylamino}-N-{[2-(3H-imidazol-4-yl)-1-(1-propyl-butylcarbamoyl)-ethylcarbamoyl]-methyl}-3-methyl-butyramide
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| Structure |
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| Formula |
C42H60N12O7
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| Molecular Weight |
845.019
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| Canonical SMILES |
CCCC(CCC)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(C)C
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| InChI |
InChI=1S/C42H60N12O7/c1-7-11-28(12-8-2)51-40(59)35(17-30-20-44-23-48-30)52-36(56)21-46-42(61)37(24(3)4)54-38(57)25(5)49-39(58)33(15-27-18-45-32-14-10-9-13-31(27)32)53-41(60)34(50-26(6)55)16-29-19-43-22-47-29/h9-10,13-14,18-20,22-25,28,33-35,37,45H,7-8,11-12,15-17,21H2,1-6H3,(H,43,47)(H,44,48)(H,46,61)(H,49,58)(H,50,55)(H,51,59)(H,52,56)(H,53,60)(H,54,57)/t25-,33-,34-,35-,37-/m0/s1
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| InChIKey |
NILFPYXOCUAFHU-CXGVEPOASA-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