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

• ChemBase ID: 222212
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-18(21-13-12-14-6-2-1-3-7-14)11-10-17-20(26)22-16-9-5-4-8-15(16)19(25)23-17/h1-9,17H,10-13H2,(H,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: XMOIKJCOJGDFCG-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-(2-phenylethyl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide

Database IDs

• PubChem SID: 164278122
• PubChem CID: 39377799

CALCULATED PROPERTIES

• Acid pKa: 12.0320215
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2820823
• LogD (pH = 7.4): 2.2820733
• Log P: 2.2820828
• Molar Refractivity: 99.7078 cm^3
• Polarizability: 37.32844 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