General Information of the Compound
| Compound ID |
CP0046911
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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-(2,2-dimethyl-propionylamino)-3,3-diphenyl-propionylamino]-4-methyl-pentanoylamino}-succinamic acid
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| Structure |
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| Formula |
C53H71N7O10
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| Molecular Weight |
966.19
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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(C)(C)C)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/C53H71N7O10/c1-10-31(5)43(48(65)57-40(51(68)69)27-35-29-54-37-25-19-18-24-36(35)37)59-49(66)44(32(6)11-2)58-47(64)39(28-41(61)62)55-46(63)38(26-30(3)4)56-50(67)45(60-52(70)53(7,8)9)42(33-20-14-12-15-21-33)34-22-16-13-17-23-34/h12-25,29-32,38-40,42-45,54H,10-11,26-28H2,1-9H3,(H,55,63)(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,60,70)(H,61,62)(H,68,69)/t31-,32-,38-,39-,40-,43-,44-,45-/m0/s1
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| InChIKey |
MJHWFSDVHUMVLT-FSTOQCHHSA-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