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

• ChemBase ID: 224338
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H17N5O3/c25-16(24-19-22-13-7-3-4-8-14(13)23-19)10-9-15-18(27)20-12-6-2-1-5-11(12)17(26)21-15/h1-8,15H,9-10H2,(H,20,27)(H,21,26)(H2,22,23,24,25)/t15-/m0/s1
• InChIKey: GNLICTYEDYVSQM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280248
• PubChem CID: 51052304

CALCULATED PROPERTIES

• Acid pKa: 9.687165
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.2565198
• LogD (pH = 7.4): 2.2549598
• Log P: 2.2570252
• Molar Refractivity: 100.2824 cm^3
• Polarizability: 37.958103 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds