General Information of the Compound
| Compound ID |
CP0378027
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| Compound Name |
(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-3-(1H-indol-3-yl)-propionylamino]-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
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| Structure |
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| Formula |
C49H60N8O10
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| Molecular Weight |
921.065
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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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C49H60N8O10/c1-6-27(3)42(47(64)55-40(49(66)67)23-32-26-51-36-20-14-12-18-34(32)36)57-48(65)43(28(4)7-2)56-46(63)39(24-41(59)60)54-45(62)38(22-31-25-50-35-19-13-11-17-33(31)35)53-44(61)37(52-29(5)58)21-30-15-9-8-10-16-30/h8-20,25-28,37-40,42-43,50-51H,6-7,21-24H2,1-5H3,(H,52,58)(H,53,61)(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,59,60)(H,66,67)/t27-,28-,37-,38+,39+,40+,42+,43+/m1/s1
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| InChIKey |
NBDSKAAWEUMTEM-VYTPXDELSA-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