diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 67469
• Molecular Formular: C24H24N6O4S2
• Molecular Mass: 524.61516
• Monoisotopic Mass: 524.13004528
• SMILES: N12C(=C(CS[C@@H]1[C@](C2=O)(OC)N)CSc1n(nnn1)C)C(=O)OC(c1ccccc1)c1ccccc1
• Canonical SMILES: CO[C@@]1(N)C(=O)N2[C@@H]1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)CSc1nnnn1C
• InChI: InChI=1S/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1
• InChIKey: QGXKMJVEULWQSB-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• Synonyms: 7-MAC

Database IDs

• CAS Number: 56610-72-1
• PubChem SID: 162033204
• PubChem CID: 12882026

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.767258
• LogD (pH = 7.4): 3.5532217
• Log P: 3.58263
• Molar Refractivity: 151.0997 cm^3
• Polarizability: 53.434402 Å^3
• Polar Surface Area: 125.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%