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

• ChemBase ID: 222677
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-13(2)14-7-9-15(10-8-14)22-19(25)12-11-18-21(27)23-17-6-4-3-5-16(17)20(26)24-18/h3-10,13,18H,11-12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
• InChIKey: VDKHLOIYYSWZKD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278587
• PubChem CID: 39378374

CALCULATED PROPERTIES

• Acid pKa: 12.030704
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5315259
• LogD (pH = 7.4): 3.5315166
• Log P: 3.531526
• Molar Refractivity: 106.0894 cm^3
• Polarizability: 39.078346 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds