benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H34N6O7S — CID 139993167

About benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139993167) has the molecular formula C33H34N6O7S and a molecular weight of 658.74 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139993167
• Molecular Formula: C33H34N6O7S
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.22
• IUPAC Name: benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COCCC(Sc2nn[nH]n2)C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@](N)(OC)[C@H]3OC2)cc1
• InChI: InChI=1S/C33H34N6O7S/c1-42-24-15-13-21(14-16-24)19-44-18-17-26(47-32-35-37-38-36-32)25-20-45-31-33(34,43-2)30(41)39(31)27(25)29(40)46-28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,26,28,31H,17-20,34H2,1-2H3,(H,35,36,37,38)/t26?,31-,33+/m1/s1
• InChIKey: XKMXNUIXBGQHDC-IMKCKMAASA-N
• XLogP: 3.36
• TPSA: 164.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139993167) is benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COCCC(Sc2nn[nH]n2)C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@](N)(OC)[C@H]3OC2)cc1.

What is the InChIKey of benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XKMXNUIXBGQHDC-IMKCKMAASA-N. The full InChI is InChI=1S/C33H34N6O7S/c1-42-24-15-13-21(14-16-24)19-44-18-17-26(47-32-35-37-38-36-32)25-20-45-31-33(34,43-2)30(41)39(31)27(25)29(40)46-28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,26,28,31H,17-20,34H2,1-2H3,(H,35,36,37,38)/t26?,31-,33+/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 658.74 g/mol, XLogP of 3.36, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-amino-7-methoxy-3-[3-[(4-methoxyphenyl)methoxy]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139993167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).