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

• ChemBase ID: 226086
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1c(n[nH]c1CC(C)C)NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(Nc1n[nH]c(n1)CC(C)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H22N6O3/c1-10(2)9-14-21-18(24-23-14)22-15(25)8-7-13-17(27)19-12-6-4-3-5-11(12)16(26)20-13/h3-6,10,13H,7-9H2,1-2H3,(H,19,27)(H,20,26)(H2,21,22,23,24,25)/t13-/m1/s1
• InChIKey: WTZWJWXQHSZCSS-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281996
• PubChem CID: 71692065

CALCULATED PROPERTIES

• Acid pKa: 11.08902
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.138154
• LogD (pH = 7.4): 2.1380696
• Log P: 2.1381557
• Molar Refractivity: 102.9233 cm^3
• Polarizability: 36.927677 Å^3
• Polar Surface Area: 128.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds