(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-benzyl-2-(2-methylphenyl)acetamide
Formula:C32H31N5O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-benzyl-2-(2-methylphenyl)acetamide is not a drug-like molecule.
| MolName | (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-benzyl-2-(2-methylphenyl)acetamide |
| MolecularFormula | C32H31N5O4 |
| Smiles | Cc1c([C@@H](C(NCc2ccccc2)=O)N(C(Cn2nnc3c2cccc3)=O)c(ccc(OC)c2)c2OC)cccc1 |
| InChI | InChI=1S/C32H31N5O4/c1-22-11-7-8-14-25(22)31(32(39)33-20-23-12-5-4-6-13-23)37(28-18-17-24(40-2)19-29(28)41-3)30(38)21-36-27-16-10-9-15-26(27)34-35-36/h4-19,31H,20-21H2,1-3H3,(H,33,39)/t31-/m0/s1 |
| InChIK | PFUFVZNZVAMVLY-HKBQPEDESA-N |
| TotalMolweight | 549.629 |
| Molweight | 549.629 |
| MonoisotopicMass | 549.237605 |
| CLogP | 3.7026 |
| CLogS | -5.287 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 427.92 |
| Relative PSA | 0.21009 |
| PolarSurfaceArea | 98.58 |
| Druglikeness | 1.04 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.39024 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon | this enantiomer |
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1 - (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-benzyl-2-(2-methylphenyl)acetamide | 2 - (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-benzyl-2-(2-methylphenyl)acetamide
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