General Information of the Compound
| Compound ID |
CP0963259
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| Compound Name |
(2S)-N-[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-propyl]-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carboxamide
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| Formula |
C38H61N9O6S
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| Molecular Weight |
772.03
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C38H61N9O6S/c1-22(2)19-30(45-34(49)26(40)12-8-9-16-39)38(53)47-17-10-14-31(47)36(51)46-32(23(3)4)37(52)43-28(15-18-54-5)35(50)44-29(33(41)48)20-24-21-42-27-13-7-6-11-25(24)27/h6-7,11,13,21-23,26,28-32,42H,8-10,12,14-20,39-40H2,1-5H3,(H2,41,48)(H,43,52)(H,44,50)(H,45,49)(H,46,51)/t26-,28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
VEBKZNFIUJLCFB-LQPYQXOBSA-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