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

• ChemBase ID: 222473
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCCc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-19(22-14-6-9-15-7-2-1-3-8-15)13-12-18-21(27)23-17-11-5-4-10-16(17)20(26)24-18/h1-5,7-8,10-11,18H,6,9,12-14H2,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
• InChIKey: QVOFVFFYHYTARM-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-(3-phenylpropyl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-phenylpropyl)propanamide

Database IDs

• PubChem SID: 164278383
• PubChem CID: 39378132

CALCULATED PROPERTIES

• Acid pKa: 12.032043
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7266507
• LogD (pH = 7.4): 2.726642
• Log P: 2.7266514
• Molar Refractivity: 104.3088 cm^3
• Polarizability: 39.167545 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds