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

• ChemBase ID: 226235
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)CN1C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C
• InChI: InChI=1S/C21H23N3O3S/c1-13(2)19-21(27)24(17-10-5-4-9-16(17)20(26)23-19)12-18(25)22-14-7-6-8-15(11-14)28-3/h4-11,13,19H,12H2,1-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
• InChIKey: JRWKUGWDJMMJMC-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-[3-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-[(3S)-3-isopropyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[3-(methylsulfanyl)phenyl]acetamide

Database IDs

• PubChem SID: 164282145
• PubChem CID: 71692199

CALCULATED PROPERTIES

• Acid pKa: 12.234316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.847429
• LogD (pH = 7.4): 2.847423
• Log P: 2.8474295
• Molar Refractivity: 112.0632 cm^3
• Polarizability: 42.200764 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