sodium 6-[2-benzyl-1-(4-butoxyphenyl)cyclopentaneamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 201574
• Molecular Formular: C31H37N2NaO5S
• Molecular Mass: 572.69065
• Monoisotopic Mass: 572.23208758
• SMILES: N12C(C(C1=O)NC(=O)C1(C(Cc3ccccc3)CCC1)c1ccc(cc1)OCCCC)SC(C2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CCCCOc1ccc(cc1)C1(CCCC1Cc1ccccc1)C(=O)NC1C(=O)N2C1SC(C2C(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C31H38N2O5S.Na/c1-4-5-18-38-23-15-13-21(14-16-23)31(17-9-12-22(31)19-20-10-7-6-8-11-20)29(37)32-24-26(34)33-25(28(35)36)30(2,3)39-27(24)33;/h6-8,10-11,13-16,22,24-25,27H,4-5,9,12,17-19H2,1-3H3,(H,32,37)(H,35,36);/q;+1/p-1
• InChIKey: DBMPGLJMKOULFK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-[2-benzyl-1-(4-butoxyphenyl)cyclopentaneamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium 6-[2-benzyl-1-(4-butoxyphenyl)cyclopentaneamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• PubChem SID: 164257484
• PubChem CID: 42648590

CALCULATED PROPERTIES

• Acid pKa: 3.4134324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5619824
• LogD (pH = 7.4): 2.2372198
• Log P: 5.636709
• Molar Refractivity: 161.4216 cm^3
• Polarizability: 59.29375 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+
• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds