General Information of the Compound
| Compound ID |
CP0509991
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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-[(pyridine-3-carbonyl)-amino]-propionylamino}-4-methyl-pentanoylamino)-succinamic acid
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| Structure |
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| Formula |
C54H66N8O10
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| Molecular Weight |
987.168
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1cccnc1)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C54H66N8O10/c1-7-32(5)45(51(68)59-42(54(71)72)27-37-30-56-39-24-16-15-23-38(37)39)61-52(69)46(33(6)8-2)60-50(67)41(28-43(63)64)57-49(66)40(26-31(3)4)58-53(70)47(62-48(65)36-22-17-25-55-29-36)44(34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-25,29-33,40-42,44-47,56H,7-8,26-28H2,1-6H3,(H,57,66)(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,65)(H,63,64)(H,71,72)/t32-,33-,40-,41-,42-,45-,46-,47-/m0/s1
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| InChIKey |
MYTOIXPAVZUEEF-AIXQDFFPSA-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