General Information of the Compound
| Compound ID |
CP0493616
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C48H48N6O6
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| Molecular Weight |
804.948
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| Canonical SMILES |
N[C@@H](Cc1ccc(cc1)C(=O)NCCc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C48H48N6O6/c49-39(25-33-19-21-34(22-20-33)44(55)50-24-23-36-29-51-40-18-10-9-17-38(36)40)47(58)54-30-37-16-8-7-15-35(37)28-43(54)46(57)52-41(26-31-11-3-1-4-12-31)45(56)53-42(48(59)60)27-32-13-5-2-6-14-32/h1-22,29,39,41-43,51H,23-28,30,49H2,(H,50,55)(H,52,57)(H,53,56)(H,59,60)/t39-,41-,42-,43?/m0/s1
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| InChIKey |
QUFQQFYKFBCORO-HOEBCYHMSA-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