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

• ChemBase ID: 222483
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@H]1CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H21N3O3/c1-23(13-14-7-3-2-4-8-14)18(24)12-11-17-20(26)21-16-10-6-5-9-15(16)19(25)22-17/h2-10,17H,11-13H2,1H3,(H,21,26)(H,22,25)/t17-/m0/s1
• InChIKey: YDPUVJFHVSAJSZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278393
• PubChem CID: 39378143

CALCULATED PROPERTIES

• Acid pKa: 12.03218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2170973
• LogD (pH = 7.4): 2.2170882
• Log P: 2.2170978
• Molar Refractivity: 99.8495 cm^3
• Polarizability: 37.32641 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds