benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C29H29ClN4O7S2 — CID 70582935

About benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 70582935) has the molecular formula C29H29ClN4O7S2 and a molecular weight of 645.16 g/mol. Its IUPAC name is benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• PubChem CID: 70582935
• Molecular Formula: C29H29ClN4O7S2
• Molecular Weight: 645.16 g/mol
• Exact Mass: 644.12
• IUPAC Name: benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• SMILES: CO[C@@]1(NC(=O)C(N)c2cccs2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(N)=O)CS[C@@H]21.Cl
• InChI: InChI=1S/C29H28N4O7S2.ClH/c1-38-29(32-24(34)21(30)20-13-8-14-41-20)26(36)33-22(19(15-39-28(31)37)16-42-27(29)33)25(35)40-23(17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-14,21,23,27H,15-16,30H2,1H3,(H2,31,37)(H,32,34);1H/t21?,27-,29+;/m1./s1
• InChIKey: JZWBIXFTBFEWAP-FQYGDNILSA-N
• XLogP: 3.23
• TPSA: 163.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.16
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The IUPAC name of benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 70582935) is benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

What is the SMILES notation for benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The canonical SMILES for benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is CO[C@@]1(NC(=O)C(N)c2cccs2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(N)=O)CS[C@@H]21.Cl.

What is the InChIKey of benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The InChIKey is JZWBIXFTBFEWAP-FQYGDNILSA-N. The full InChI is InChI=1S/C29H28N4O7S2.ClH/c1-38-29(32-24(34)21(30)20-13-8-14-41-20)26(36)33-22(19(15-39-28(31)37)16-42-27(29)33)25(35)40-23(17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-14,21,23,27H,15-16,30H2,1H3,(H2,31,37)(H,32,34);1H/t21?,27-,29+;/m1./s1.

What are the key properties of benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 645.16 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 70582935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).