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

• ChemBase ID: 227774
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: n1c(n(c2c1cc(NC(=O)C[C@H]1NC(=O)c3c(NC1=O)cccc3)cc2)C)C(C)C
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)nc(n2C)C(C)C
• InChI: InChI=1S/C22H23N5O3/c1-12(2)20-24-16-10-13(8-9-18(16)27(20)3)23-19(28)11-17-22(30)25-15-7-5-4-6-14(15)21(29)26-17/h4-10,12,17H,11H2,1-3H3,(H,23,28)(H,25,30)(H,26,29)/t17-/m1/s1
• InChIKey: SXPOBZWNTZPLQI-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-[1-methyl-2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-isopropyl-1-methyl-1,3-benzodiazol-5-yl)acetamide

Database IDs

• PubChem SID: 164283684
• PubChem CID: 71754894

CALCULATED PROPERTIES

• Acid pKa: 12.006182
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3371978
• LogD (pH = 7.4): 2.8598728
• Log P: 2.874377
• Molar Refractivity: 114.5929 cm^3
• Polarizability: 43.308933 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds