N-cyclooctyl-2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide

• ChemBase ID: 226391
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(CN1C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C22H31N3O3/c1-15(2)20-22(28)25(18-13-9-8-12-17(18)21(27)24-20)14-19(26)23-16-10-6-4-3-5-7-11-16/h8-9,12-13,15-16,20H,3-7,10-11,14H2,1-2H3,(H,23,26)(H,24,27)/t20-/m0/s1
• InChIKey: UBNDEWIRRGJXJY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide
• IUPAC Traditional name: N-cyclooctyl-2-[(3S)-3-isopropyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

Database IDs

• PubChem SID: 164282301
• PubChem CID: 71692332

CALCULATED PROPERTIES

• Acid pKa: 14.3716545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8900516
• LogD (pH = 7.4): 2.8900516
• Log P: 2.8900516
• Molar Refractivity: 107.9621 cm^3
• Polarizability: 41.738483 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds