(5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride

C35H34ClN3O2S — CID 86734829

About (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride

(5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride (PubChem CID 86734829) has the molecular formula C35H34ClN3O2S and a molecular weight of 596.20 g/mol. Its IUPAC name is (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride.

Molecular Properties

• Compound Name: (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride
• PubChem CID: 86734829
• Molecular Formula: C35H34ClN3O2S
• Molecular Weight: 596.20 g/mol
• Exact Mass: 595.21
• IUPAC Name: (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride
• SMILES: COc1ccc(C/N=C(\Cl)C2N3C(=O)C(NC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H]3SC2(C)C)cc1
• InChI: InChI=1S/C35H34ClN3O2S/c1-34(2)30(31(36)37-23-24-19-21-28(41-3)22-20-24)39-32(40)29(33(39)42-34)38-35(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22,29-30,33,38H,23H2,1-3H3/b37-31-/t29?,30?,33-/m1/s1
• InChIKey: LOQXTYKNICRHAG-LFGRFWQZSA-N
• XLogP: 6.85
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.20
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride?

The IUPAC name of (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride (CID 86734829) is (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride.

What is the SMILES notation for (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride?

The canonical SMILES for (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride is COc1ccc(C/N=C(\Cl)C2N3C(=O)C(NC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H]3SC2(C)C)cc1.

What is the InChIKey of (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride?

The InChIKey is LOQXTYKNICRHAG-LFGRFWQZSA-N. The full InChI is InChI=1S/C35H34ClN3O2S/c1-34(2)30(31(36)37-23-24-19-21-28(41-3)22-20-24)39-32(40)29(33(39)42-34)38-35(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22,29-30,33,38H,23H2,1-3H3/b37-31-/t29?,30?,33-/m1/s1.

What are the key properties of (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride?

(5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride has a molecular weight of 596.20 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride is sourced from PubChem (CID 86734829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).