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

• ChemBase ID: 227744
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2)C(C)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C(C)C)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C22H23N5O3/c1-12(2)19(20-23-15-9-5-6-10-16(15)24-20)27-18(28)11-17-22(30)25-14-8-4-3-7-13(14)21(29)26-17/h3-10,12,17,19H,11H2,1-2H3,(H,23,24)(H,25,30)(H,26,29)(H,27,28)/t17-,19?/m1/s1
• InChIKey: TVBRQSPAAOAJJL-DUSLRRAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

Database IDs

• PubChem SID: 164283654
• PubChem CID: 71754864

CALCULATED PROPERTIES

• Acid pKa: 11.28578
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.41343
• LogD (pH = 7.4): 2.5188527
• Log P: 2.5204446
• Molar Refractivity: 111.9248 cm^3
• Polarizability: 43.478817 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds