General Information of the Compound
| Compound ID |
CP0379082
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| Compound Name |
(3S)-3-amino-4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Synonyms |
CHEMBL449590
DwFwLL-NH2
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| Structure |
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| Formula |
C47H59N9O8
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| Molecular Weight |
878.044
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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)CC(O)=O)C(N)=O
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| InChI |
InChI=1S/C47H59N9O8/c1-26(2)18-36(42(49)59)52-44(61)37(19-27(3)4)54-47(64)40(22-30-25-51-35-17-11-9-15-32(30)35)56-45(62)38(20-28-12-6-5-7-13-28)55-46(63)39(53-43(60)33(48)23-41(57)58)21-29-24-50-34-16-10-8-14-31(29)34/h5-17,24-27,33,36-40,50-51H,18-23,48H2,1-4H3,(H2,49,59)(H,52,61)(H,53,60)(H,54,64)(H,55,63)(H,56,62)(H,57,58)/t33-,36-,37-,38-,39+,40+/m0/s1
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| InChIKey |
AYYVHEGPWNZVTO-YAQHVWCZSA-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