N-[4-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)phenyl]-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase ID: 227808
• Molecular Formular: C20H20N4O5S
• Molecular Mass: 428.4616
• Monoisotopic Mass: 428.11544076
• SMILES: S1(=O)(=O)N(c2ccc(NC(=O)C[C@H]3NC(=O)c4c(NC3=O)cccc4)cc2)CCC1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)N1CCCS1(=O)=O
• InChI: InChI=1S/C20H20N4O5S/c25-18(12-17-20(27)22-16-5-2-1-4-15(16)19(26)23-17)21-13-6-8-14(9-7-13)24-10-3-11-30(24,28)29/h1-2,4-9,17H,3,10-12H2,(H,21,25)(H,22,27)(H,23,26)/t17-/m1/s1
• InChIKey: WTDGQQPUGRYXCQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)phenyl]-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide
• IUPAC Traditional name: N-[4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

Database IDs

• PubChem SID: 164283718
• PubChem CID: 71754927

CALCULATED PROPERTIES

• Acid pKa: 12.017696
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6352949
• LogD (pH = 7.4): 0.6352851
• Log P: 0.63529503
• Molar Refractivity: 111.7437 cm^3
• Polarizability: 41.986332 Å^3
• Polar Surface Area: 124.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds