4-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}benzamide

• ChemBase ID: 224363
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H16N4O4/c19-16(24)10-5-7-11(8-6-10)20-15(23)9-14-18(26)21-13-4-2-1-3-12(13)17(25)22-14/h1-8,14H,9H2,(H2,19,24)(H,20,23)(H,21,26)(H,22,25)/t14-/m0/s1
• InChIKey: BOSLZMHERKYMIZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}benzamide
• IUPAC Traditional name: 4-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}benzamide

Database IDs

• PubChem SID: 164280273
• PubChem CID: 51052321

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.003575
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.84849584
• LogD (pH = 7.4): 0.8484859
• Log P: 0.8484961
• Molar Refractivity: 96.222 cm^3
• Polarizability: 34.691586 Å^3
• Polar Surface Area: 130.39 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds