General Information of the Compound
| Compound ID |
CP0307256
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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)-3,3-diphenyl-2-(2,2,2-trifluoro-acetylamino)-propionylamino]-4-methyl-pentanoylamino}-succinamic acid
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| Structure |
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| Formula |
C50H62F3N7O10
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| Molecular Weight |
978.079
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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](NC(=O)C(F)(F)F)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/C50H62F3N7O10/c1-7-28(5)40(45(65)57-37(48(68)69)24-32-26-54-34-22-16-15-21-33(32)34)59-46(66)41(29(6)8-2)58-44(64)36(25-38(61)62)55-43(63)35(23-27(3)4)56-47(67)42(60-49(70)50(51,52)53)39(30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-22,26-29,35-37,39-42,54H,7-8,23-25H2,1-6H3,(H,55,63)(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,60,70)(H,61,62)(H,68,69)/t28-,29-,35-,36-,37-,40-,41-,42-/m0/s1
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| InChIKey |
QCRZVRDNUAFXCL-SVTGUICBSA-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