General Information of the Compound
| Compound ID |
CP0152807
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| Compound Name |
(S)-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-Carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-3-[(S)-2-((S)-2-methanesulfonylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-succinamic acid
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| Structure |
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| Formula |
C49H65N7O11S
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| Molecular Weight |
960.164
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NS(C)(=O)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C49H65N7O11S/c1-8-29(5)41(46(61)53-38(49(64)65)25-33-27-50-35-23-17-16-22-34(33)35)55-47(62)42(30(6)9-2)54-45(60)37(26-39(57)58)51-44(59)36(24-28(3)4)52-48(63)43(56-68(7,66)67)40(31-18-12-10-13-19-31)32-20-14-11-15-21-32/h10-23,27-30,36-38,40-43,50,56H,8-9,24-26H2,1-7H3,(H,51,59)(H,52,63)(H,53,61)(H,54,60)(H,55,62)(H,57,58)(H,64,65)/t29-,30-,36-,37-,38-,41-,42-,43-/m0/s1
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| InChIKey |
XSVMSRFRFMDPSQ-MVMSJIHBSA-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