3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(4-acetamidophenyl)propanamide

• ChemBase ID: 222695
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H20N4O4/c1-12(25)21-13-6-8-14(9-7-13)22-18(26)11-10-17-20(28)23-16-5-3-2-4-15(16)19(27)24-17/h2-9,17H,10-11H2,1H3,(H,21,25)(H,22,26)(H,23,28)(H,24,27)/t17-/m0/s1
• InChIKey: VNLWNMPOXXVORL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278605
• PubChem CID: 39378398

CALCULATED PROPERTIES

• Acid pKa: 12.028617
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.5242271
• LogD (pH = 7.4): 1.5242177
• Log P: 1.5242274
• Molar Refractivity: 106.7616 cm^3
• Polarizability: 38.553093 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds