benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C41H44ClN7O7S3 — CID 87553634

About benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 87553634) has the molecular formula C41H44ClN7O7S3 and a molecular weight of 878.50 g/mol. Its IUPAC name is benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 87553634
• Molecular Formula: C41H44ClN7O7S3
• Molecular Weight: 878.50 g/mol
• Exact Mass: 877.22
• IUPAC Name: benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3cccnc3CSCCN(C)C(=O)OC(C)(C)C)CCC12)c1nc(N)sc1Cl
• InChI: InChI=1S/C41H44ClN7O7S3/c1-41(2,3)56-40(53)48(4)21-22-57-23-26-28(17-12-20-44-26)58-29-19-18-27-30(45-36(50)32(47-54-5)31-35(42)59-39(43)46-31)37(51)49(27)33(29)38(52)55-34(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-17,20,27,30,34H,18-19,21-23H2,1-5H3,(H2,43,46)(H,45,50)
• InChIKey: GVXNTJBJFYODDA-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 178.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.50
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 87553634) is benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3cccnc3CSCCN(C)C(=O)OC(C)(C)C)CCC12)c1nc(N)sc1Cl.

What is the InChIKey of benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GVXNTJBJFYODDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN7O7S3/c1-41(2,3)56-40(53)48(4)21-22-57-23-26-28(17-12-20-44-26)58-29-19-18-27-30(45-36(50)32(47-54-5)31-35(42)59-39(43)46-31)37(51)49(27)33(29)38(52)55-34(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-17,20,27,30,34H,18-19,21-23H2,1-5H3,(H2,43,46)(H,45,50).

What are the key properties of benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 878.50 g/mol, XLogP of 7.05, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 87553634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).