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

• ChemBase ID: 221991
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-14(11-12-15-7-3-2-4-8-15)22-19(25)13-18-21(27)23-17-10-6-5-9-16(17)20(26)24-18/h2-10,14,18H,11-13H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t14?,18-/m0/s1
• InChIKey: MWWCLZYVWUIMDV-IBYPIGCZSA-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-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164277901
• PubChem CID: 42648938

CALCULATED PROPERTIES

• Acid pKa: 12.018048
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8545651
• LogD (pH = 7.4): 2.8545554
• Log P: 2.8545654
• Molar Refractivity: 103.9726 cm^3
• Polarizability: 39.167538 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds