General Information of the Compound
| Compound ID |
CP0514930
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| Compound Name |
(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-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 |
C41H55N7O10
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| Molecular Weight |
805.93
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| Canonical SMILES |
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)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/C41H55N7O10/c1-7-22(3)34(39(55)46-32(41(57)58)19-27-21-42-29-17-13-12-16-28(27)29)48-40(56)35(23(4)8-2)47-38(54)31(20-33(50)51)45-36(52)24(5)43-37(53)30(44-25(6)49)18-26-14-10-9-11-15-26/h9-17,21-24,30-32,34-35,42H,7-8,18-20H2,1-6H3,(H,43,53)(H,44,49)(H,45,52)(H,46,55)(H,47,54)(H,48,56)(H,50,51)(H,57,58)/t22-,23-,24+,30-,31+,32+,34+,35+/m1/s1
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| InChIKey |
IWSSIMWXLDYURU-VMJJDUALSA-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