benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C39H42N8O7S3 — CID 90717220

About benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90717220) has the molecular formula C39H42N8O7S3 and a molecular weight of 831.01 g/mol. Its IUPAC name is benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90717220
• Molecular Formula: C39H42N8O7S3
• Molecular Weight: 831.01 g/mol
• Exact Mass: 830.23
• IUPAC Name: benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3ccncc3CSCCNC(=O)OC(C)(C)C)CC[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C39H42N8O7S3/c1-39(2,3)54-38(51)42-19-20-55-22-25-21-41-18-17-27(25)56-28-16-15-26-29(43-34(48)30(45-52-4)33-44-37(40)57-46-33)35(49)47(26)31(28)36(50)53-32(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,17-18,21,26,29,32H,15-16,19-20,22H2,1-4H3,(H,42,51)(H,43,48)(H2,40,44,46)/t26-,29+/m1/s1
• InChIKey: IAQLSULAWINEEV-UHSQPCAPSA-N
• XLogP: 5.45
• TPSA: 200.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.01
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90717220) is benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3ccncc3CSCCNC(=O)OC(C)(C)C)CC[C@H]12)c1nsc(N)n1.

What is the InChIKey of benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IAQLSULAWINEEV-UHSQPCAPSA-N. The full InChI is InChI=1S/C39H42N8O7S3/c1-39(2,3)54-38(51)42-19-20-55-22-25-21-41-18-17-27(25)56-28-16-15-26-29(43-34(48)30(45-52-4)33-44-37(40)57-46-33)35(49)47(26)31(28)36(50)53-32(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,17-18,21,26,29,32H,15-16,19-20,22H2,1-4H3,(H,42,51)(H,43,48)(H2,40,44,46)/t26-,29+/m1/s1.

What are the key properties of benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 831.01 g/mol, XLogP of 5.45, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90717220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).