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-(propan-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 226295
• Molecular Formular: C22H24N4O5S
• Molecular Mass: 456.51476
• Monoisotopic Mass: 456.14674089
• SMILES: c1(nc(sc1C(C)C)NC(=O)CN1C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(C)C)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C22H24N4O5S/c1-12(2)18-17(21(30)31-3)24-22(32-18)23-16(27)11-26-14-8-5-4-7-13(14)19(28)25-10-6-9-15(25)20(26)29/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,23,24,27)/t15-/m0/s1
• InChIKey: HEVYAHLBWWZQCP-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-(propan-2-yl)-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-isopropyl-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164282205
• PubChem CID: 71692247

CALCULATED PROPERTIES

• Acid pKa: 10.615948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.514198
• LogD (pH = 7.4): 2.5139499
• Log P: 2.5142014
• Molar Refractivity: 118.3847 cm^3
• Polarizability: 44.395298 Å^3
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds