benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C45H38N6O7S2 — CID 131711762

About benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131711762) has the molecular formula C45H38N6O7S2 and a molecular weight of 838.97 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131711762
• Molecular Formula: C45H38N6O7S2
• Molecular Weight: 838.97 g/mol
• Exact Mass: 838.22
• IUPAC Name: benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(C(=O)OC(c3ccccc3)c3ccccc3)c3ccc(O)cc3)[C@H]2SC1
• InChI: InChI=1S/C45H38N6O7S2/c1-50-45(47-48-49-50)60-27-33-26-59-42-36(41(54)51(42)37(33)44(56)58-39(31-18-10-4-11-19-31)32-20-12-5-13-21-32)46-40(53)35(28-22-24-34(52)25-23-28)43(55)57-38(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h2-25,35-36,38-39,42,52H,26-27H2,1H3,(H,46,53)/t35?,36-,42-/m1/s1
• InChIKey: UNUAEWRZMOQQDF-KHILQLBESA-N
• XLogP: 6.11
• TPSA: 165.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.97
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131711762) is benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(C(=O)OC(c3ccccc3)c3ccccc3)c3ccc(O)cc3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UNUAEWRZMOQQDF-KHILQLBESA-N. The full InChI is InChI=1S/C45H38N6O7S2/c1-50-45(47-48-49-50)60-27-33-26-59-42-36(41(54)51(42)37(33)44(56)58-39(31-18-10-4-11-19-31)32-20-12-5-13-21-32)46-40(53)35(28-22-24-34(52)25-23-28)43(55)57-38(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h2-25,35-36,38-39,42,52H,26-27H2,1H3,(H,46,53)/t35?,36-,42-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 838.97 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131711762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).