General Information of the Compound
| Compound ID |
CP0434533
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
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| Synonyms |
CHEMBL502208
HwFwLL-NH2
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| Structure |
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| Formula |
C49H61N11O6
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| Molecular Weight |
900.098
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
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| InChI |
InChI=1S/C49H61N11O6/c1-28(2)18-39(44(51)61)56-46(63)40(19-29(3)4)58-49(66)43(22-32-25-54-38-17-11-9-15-35(32)38)60-47(64)41(20-30-12-6-5-7-13-30)59-48(65)42(21-31-24-53-37-16-10-8-14-34(31)37)57-45(62)36(50)23-33-26-52-27-55-33/h5-17,24-29,36,39-43,53-54H,18-23,50H2,1-4H3,(H2,51,61)(H,52,55)(H,56,63)(H,57,62)(H,58,66)(H,59,65)(H,60,64)/t36-,39-,40-,41-,42+,43+/m0/s1
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| InChIKey |
RGMLIBBPSJGIRX-XLAQBFAFSA-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
Clinical Information about the Compound