benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C40H39N10O8S2- — CID 131713644

About benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131713644) has the molecular formula C40H39N10O8S2- and a molecular weight of 851.95 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131713644
• Molecular Formula: C40H39N10O8S2-
• Molecular Weight: 851.95 g/mol
• Exact Mass: 851.24
• IUPAC Name: benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)N3[C-]=NC(=O)C3)c3ccc(C(=O)OC(C)(C)C)cc3N)[C@H]2SC1
• InChI: InChI=1S/C40H39N10O8S2/c1-40(2,3)58-36(54)24-15-16-26(27(41)17-24)29(44-38(56)49-18-28(51)42-21-49)33(52)43-30-34(53)50-31(25(19-59-35(30)50)20-60-39-45-46-47-48(39)4)37(55)57-32(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,29-30,32,35H,18-20,41H2,1-4H3,(H,43,52)(H,44,56)/q-1/t29-,30-,35-/m1/s1
• InChIKey: SCLBEENIJAURTA-WAINPOFTSA-N
• XLogP: 3.02
• TPSA: 233.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.95
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131713644) is benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)N3[C-]=NC(=O)C3)c3ccc(C(=O)OC(C)(C)C)cc3N)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SCLBEENIJAURTA-WAINPOFTSA-N. The full InChI is InChI=1S/C40H39N10O8S2/c1-40(2,3)58-36(54)24-15-16-26(27(41)17-24)29(44-38(56)49-18-28(51)42-21-49)33(52)43-30-34(53)50-31(25(19-59-35(30)50)20-60-39-45-46-47-48(39)4)37(55)57-32(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,29-30,32,35H,18-20,41H2,1-4H3,(H,43,52)(H,44,56)/q-1/t29-,30-,35-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 851.95 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[(2R)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(5-oxo-2,4-dihydroimidazol-2-ide-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131713644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).