4-{3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamido}benzamide

• ChemBase ID: 222592
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H18N4O4/c20-17(25)11-5-7-12(8-6-11)21-16(24)10-9-15-19(27)22-14-4-2-1-3-13(14)18(26)23-15/h1-8,15H,9-10H2,(H2,20,25)(H,21,24)(H,22,27)(H,23,26)/t15-/m0/s1
• InChIKey: YVEAOTRQVBQBCG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamido}benzamide
• IUPAC Traditional name: 4-{3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamido}benzamide

Database IDs

• PubChem SID: 164278502
• PubChem CID: 39378275

CALCULATED PROPERTIES

• Acid pKa: 12.019429
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1371571
• LogD (pH = 7.4): 1.1371474
• Log P: 1.1371573
• Molar Refractivity: 100.977 cm^3
• Polarizability: 36.52222 Å^3
• Polar Surface Area: 130.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds