General Information of the Compound
| Compound ID |
CP0961945
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| Compound Name |
(2S)-N-[(1S,2R)-1-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
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| Formula |
C37H59N9O7
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| Molecular Weight |
741.935
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C37H59N9O7/c1-20(2)17-28(34(50)42-27(32(40)48)13-8-9-15-38)43-36(52)31(22(5)47)45-35(51)29-14-10-16-46(29)37(53)30(21(3)4)44-33(49)25(39)18-23-19-41-26-12-7-6-11-24(23)26/h6-7,11-12,19-22,25,27-31,41,47H,8-10,13-18,38-39H2,1-5H3,(H2,40,48)(H,42,50)(H,43,52)(H,44,49)(H,45,51)/t22-,25+,27+,28+,29+,30+,31+/m1/s1
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| InChIKey |
PJMXJJSTWAKVGS-XSEWFZHNSA-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