2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 227314
• Molecular Formular: C23H27N3O6
• Molecular Mass: 441.47698
• Monoisotopic Mass: 441.1899856
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CN2C(=O)[C@@H](NC(=O)c3c2cccc3)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H27N3O6/c1-13(2)20-23(29)26(16-9-7-6-8-15(16)22(28)25-20)12-19(27)24-14-10-17(30-3)21(32-5)18(11-14)31-4/h6-11,13,20H,12H2,1-5H3,(H,24,27)(H,25,28)/t20-/m0/s1
• InChIKey: KYQSHYMQDINVPO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-[(3S)-3-isopropyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164283224
• PubChem CID: 71754443

CALCULATED PROPERTIES

• Acid pKa: 12.225906
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7461982
• LogD (pH = 7.4): 1.7461921
• Log P: 1.7461985
• Molar Refractivity: 118.6939 cm^3
• Polarizability: 44.927254 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds