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

C34H35N3O7S2 — CID 57222620

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

benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57222620) has the molecular formula C34H35N3O7S2 and a molecular weight of 661.80 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57222620
• Molecular Formula: C34H35N3O7S2
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.19
• IUPAC Name: benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CS(=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C34H35N3O7S2/c1-34(2,3)44-33(41)36-25(21-14-8-5-9-15-21)29(38)35-26-30(39)37-27(24(46(4)42)20-45-31(26)37)32(40)43-28(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,25-26,28,31H,20H2,1-4H3,(H,35,38)(H,36,41)/t25?,26-,31+,46?/m1/s1
• InChIKey: QVWPFLWQXPHULE-AYQFNBEPSA-N
• XLogP: 4.58
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57222620) is benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CS(=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)[C@@H]2SC1.

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

The InChIKey is QVWPFLWQXPHULE-AYQFNBEPSA-N. The full InChI is InChI=1S/C34H35N3O7S2/c1-34(2,3)44-33(41)36-25(21-14-8-5-9-15-21)29(38)35-26-30(39)37-27(24(46(4)42)20-45-31(26)37)32(40)43-28(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,25-26,28,31H,20H2,1-4H3,(H,35,38)(H,36,41)/t25?,26-,31+,46?/m1/s1.

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

benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 661.80 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57222620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).