General Information of the Compound
| Compound ID |
CP0512488
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| Compound Name |
(3R,4R)-1-[3-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]propanoyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
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| Structure |
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| Formula |
C52H61F6N9O6
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| Molecular Weight |
1022.105
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| Canonical SMILES |
CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1CCN(C[C@H]1c1ccccc1)C(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
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| InChI |
InChI=1S/C52H61F6N9O6/c1-30-20-38(68)21-31(2)40(30)26-42(59)46(70)63-43(14-9-17-62-50(60)61)47(71)64-44-24-34-12-7-8-13-35(34)28-67(49(44)73)19-16-45(69)66-18-15-39(41(29-66)33-10-5-4-6-11-33)48(72)65(3)27-32-22-36(51(53,54)55)25-37(23-32)52(56,57)58/h4-8,10-13,20-23,25,39,41-44,68H,9,14-19,24,26-29,59H2,1-3H3,(H,63,70)(H,64,71)(H4,60,61,62)/t39-,41+,42+,43-,44+/m1/s1
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| InChIKey |
MCUGZTRVJVPHRW-CRDWDMSXSA-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