2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]acetamide

• ChemBase ID: 227950
• Molecular Formular: C22H19N5O4
• Molecular Mass: 417.41736
• Monoisotopic Mass: 417.14370411
• SMILES: c1(C(=O)c2cc(NC(=O)C[C@H]3NC(=O)c4c(NC3=O)cccc4)ccc2)n(ccn1)C
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C22H19N5O4/c1-27-10-9-23-20(27)19(29)13-5-4-6-14(11-13)24-18(28)12-17-22(31)25-16-8-3-2-7-15(16)21(30)26-17/h2-11,17H,12H2,1H3,(H,24,28)(H,25,31)(H,26,30)/t17-/m1/s1
• InChIKey: PEWOXAJHUADMIV-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(1-methylimidazole-2-carbonyl)phenyl]acetamide

Database IDs

• PubChem SID: 164283860
• PubChem CID: 71755070

CALCULATED PROPERTIES

• Acid pKa: 12.010055
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9241385
• LogD (pH = 7.4): 1.9397461
• Log P: 1.9399598
• Molar Refractivity: 115.0478 cm^3
• Polarizability: 42.067345 Å^3
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds