General Information of the Compound
| Compound ID |
CP0505039
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| Compound Name |
(S)-2-[(2S,3S)-2-((2S,3S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-3-phenyl-propionylamino}-3-methyl-pentanoylamino)-3-methyl-pentanoylamino]-3-(1H-indol-3-yl)-propionic acid
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| Structure |
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| Formula |
C55H69N7O8
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| Molecular Weight |
956.198
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)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/C55H69N7O8/c1-8-34(5)47(52(66)60-45(55(69)70)31-40-32-56-42-28-20-19-27-41(40)42)62-53(67)48(35(6)9-2)61-51(65)44(30-37-21-13-10-14-22-37)58-50(64)43(29-33(3)4)59-54(68)49(57-36(7)63)46(38-23-15-11-16-24-38)39-25-17-12-18-26-39/h10-28,32-35,43-49,56H,8-9,29-31H2,1-7H3,(H,57,63)(H,58,64)(H,59,68)(H,60,66)(H,61,65)(H,62,67)(H,69,70)/t34-,35-,43-,44-,45-,47-,48-,49-/m0/s1
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| InChIKey |
WTUKWAHKXMTYEJ-GEAHHQELSA-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