methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-5-propyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 226395
• Molecular Formular: C22H24N4O5S
• Molecular Mass: 456.51476
• Monoisotopic Mass: 456.14674089
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(c(s1)CCC)C(=O)OC
• Canonical SMILES: CCCc1sc(nc1C(=O)OC)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C22H24N4O5S/c1-3-7-16-18(21(30)31-2)24-22(32-16)23-17(27)12-26-14-9-5-4-8-13(14)19(28)25-11-6-10-15(25)20(26)29/h4-5,8-9,15H,3,6-7,10-12H2,1-2H3,(H,23,24,27)/t15-/m0/s1
• InChIKey: CMAFAUVZGYCTHS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-5-propyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-5-propyl-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164282305
• PubChem CID: 71692336

CALCULATED PROPERTIES

• Acid pKa: 10.619701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6717477
• LogD (pH = 7.4): 2.6715016
• Log P: 2.6717508
• Molar Refractivity: 118.5141 cm^3
• Polarizability: 44.395336 Å^3
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds