benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C35H34N4O6S — CID 70146240

About benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 70146240) has the molecular formula C35H34N4O6S and a molecular weight of 638.75 g/mol. Its IUPAC name is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 70146240
• Molecular Formula: C35H34N4O6S
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.22
• IUPAC Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C(=C3CCNC3=O)c3cccnc3)=CS[C@H]12
• InChI: InChI=1S/C35H34N4O6S/c1-35(2,3)45-34(43)38-27-31(41)39-28(33(42)44-29(21-11-6-4-7-12-21)22-13-8-5-9-14-22)25(20-46-32(27)39)26(23-15-10-17-36-19-23)24-16-18-37-30(24)40/h4-15,17,19-20,27-29,32H,16,18H2,1-3H3,(H,37,40)(H,38,43)/t27-,28-,32-/m1/s1
• InChIKey: DHDRTBCAFHTDCA-DMBDEWFESA-N
• XLogP: 4.75
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 70146240) is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C(=C3CCNC3=O)c3cccnc3)=CS[C@H]12.

What is the InChIKey of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is DHDRTBCAFHTDCA-DMBDEWFESA-N. The full InChI is InChI=1S/C35H34N4O6S/c1-35(2,3)45-34(43)38-27-31(41)39-28(33(42)44-29(21-11-6-4-7-12-21)22-13-8-5-9-14-22)25(20-46-32(27)39)26(23-15-10-17-36-19-23)24-16-18-37-30(24)40/h4-15,17,19-20,27-29,32H,16,18H2,1-3H3,(H,37,40)(H,38,43)/t27-,28-,32-/m1/s1.

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

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 638.75 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 70146240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).