(3S)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 221977
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C16H18N4O4/c21-13-9-20(8-7-17-13)14(22)6-5-12-16(24)18-11-4-2-1-3-10(11)15(23)19-12/h1-4,12H,5-9H2,(H,17,21)(H,18,24)(H,19,23)/t12-/m0/s1
• InChIKey: WVGCVSXCQDVFND-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164277887
• PubChem CID: 39377497

CALCULATED PROPERTIES

• Acid pKa: 12.021181
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7841839
• LogD (pH = 7.4): -0.7841934
• Log P: -0.78418356
• Molar Refractivity: 86.0714 cm^3
• Polarizability: 32.00463 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds