benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H39N3O9S — CID 57245763

About benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57245763) has the molecular formula C37H39N3O9S and a molecular weight of 701.80 g/mol. Its IUPAC name is benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57245763
• Molecular Formula: C37H39N3O9S
• Molecular Weight: 701.80 g/mol
• Exact Mass: 701.24
• IUPAC Name: benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@@]1(NC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]21
• InChI: InChI=1S/C37H39N3O9S/c1-23(41)47-21-27-22-50-34-37(46-5,39-31(42)28(24-15-9-6-10-16-24)38-35(45)49-36(2,3)4)33(44)40(34)29(27)32(43)48-30(25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,28,30,34H,21-22H2,1-5H3,(H,38,45)(H,39,42)/t28?,34-,37-/m0/s1
• InChIKey: SYBABEQFWYGGOS-RDNLOPHISA-N
• XLogP: 4.78
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.80
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57245763) is benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(NC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]21.

What is the InChIKey of benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SYBABEQFWYGGOS-RDNLOPHISA-N. The full InChI is InChI=1S/C37H39N3O9S/c1-23(41)47-21-27-22-50-34-37(46-5,39-31(42)28(24-15-9-6-10-16-24)38-35(45)49-36(2,3)4)33(44)40(34)29(27)32(43)48-30(25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,28,30,34H,21-22H2,1-5H3,(H,38,45)(H,39,42)/t28?,34-,37-/m0/s1.

What are the key properties of benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 701.80 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57245763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).