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

• ChemBase ID: 222408
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-12(2)13-7-9-14(10-8-13)21-18(24)11-17-20(26)22-16-6-4-3-5-15(16)19(25)23-17/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: KQHIUSZHOQSVST-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278318
• PubChem CID: 39378065

CALCULATED PROPERTIES

• Acid pKa: 12.016408
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2428648
• LogD (pH = 7.4): 3.242855
• Log P: 3.2428648
• Molar Refractivity: 101.3344 cm^3
• Polarizability: 37.239662 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds