benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C34H34N8O8S — CID 18649732

About benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 18649732) has the molecular formula C34H34N8O8S and a molecular weight of 714.76 g/mol. Its IUPAC name is benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• PubChem CID: 18649732
• Molecular Formula: C34H34N8O8S
• Molecular Weight: 714.76 g/mol
• Exact Mass: 714.22
• IUPAC Name: benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• SMILES: COc1ccc(COC(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)OC(c4ccccc4)c4ccccc4)(N4CCN(/N=C/C=N/NC(N)=O)C4=O)S[C@H]23)cc1
• InChI: InChI=1S/C34H34N8O8S/c1-48-25-14-12-22(13-15-25)20-49-32(46)38-26-28(43)40-21-34(51-29(26)40,41-18-19-42(33(41)47)37-17-16-36-39-31(35)45)30(44)50-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-17,26-27,29H,18-21H2,1H3,(H,38,46)(H3,35,39,45)/b36-16+,37-17+/t26-,29-,34-/m1/s1
• InChIKey: JRYSIWHGDZMAKZ-GPPWKECJSA-N
• XLogP: 2.61
• TPSA: 197.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.76
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The IUPAC name of benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 18649732) is benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

What is the SMILES notation for benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The canonical SMILES for benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is COc1ccc(COC(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)OC(c4ccccc4)c4ccccc4)(N4CCN(/N=C/C=N/NC(N)=O)C4=O)S[C@H]23)cc1.

What is the InChIKey of benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The InChIKey is JRYSIWHGDZMAKZ-GPPWKECJSA-N. The full InChI is InChI=1S/C34H34N8O8S/c1-48-25-14-12-22(13-15-25)20-49-32(46)38-26-28(43)40-21-34(51-29(26)40,41-18-19-42(33(41)47)37-17-16-36-39-31(35)45)30(44)50-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-17,26-27,29H,18-21H2,1H3,(H,38,46)(H3,35,39,45)/b36-16+,37-17+/t26-,29-,34-/m1/s1.

What are the key properties of benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 714.76 g/mol, XLogP of 2.61, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 18649732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).