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

• ChemBase ID: 226724
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CN1C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C
• InChI: InChI=1S/C21H23N3O4/c1-13(2)19-21(27)24(17-7-5-4-6-16(17)20(26)23-19)12-18(25)22-14-8-10-15(28-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
• InChIKey: LDDWIXCUEMHZTR-IBGZPJMESA-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-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-[(3S)-3-isopropyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(4-methoxyphenyl)acetamide

Database IDs

• PubChem SID: 164282634
• PubChem CID: 71753878

CALCULATED PROPERTIES

• Acid pKa: 12.273538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0615408
• LogD (pH = 7.4): 2.0615354
• Log P: 2.061541
• Molar Refractivity: 105.7675 cm^3
• Polarizability: 39.846996 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds