benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C41H38N2O9S — CID 22885899

About benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22885899) has the molecular formula C41H38N2O9S and a molecular weight of 734.83 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22885899
• Molecular Formula: C41H38N2O9S
• Molecular Weight: 734.83 g/mol
• Exact Mass: 734.23
• IUPAC Name: benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)CCCC(=O)OC(c3ccccc3)c3ccccc3)[C@@H]2S(=O)C1
• InChI: InChI=1S/C41H38N2O9S/c1-27(44)50-25-32-26-53(49)40-35(39(47)43(40)36(32)41(48)52-38(30-19-10-4-11-20-30)31-21-12-5-13-22-31)42-33(45)23-14-24-34(46)51-37(28-15-6-2-7-16-28)29-17-8-3-9-18-29/h2-13,15-22,35,37-38,40H,14,23-26H2,1H3,(H,42,45)/t35-,40+,53?/m1/s1
• InChIKey: CDGRGHWZEVCZCI-ANNUOFNMSA-N
• XLogP: 5.05
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.83
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22885899) is benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)CCCC(=O)OC(c3ccccc3)c3ccccc3)[C@@H]2S(=O)C1.

What is the InChIKey of benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CDGRGHWZEVCZCI-ANNUOFNMSA-N. The full InChI is InChI=1S/C41H38N2O9S/c1-27(44)50-25-32-26-53(49)40-35(39(47)43(40)36(32)41(48)52-38(30-19-10-4-11-20-30)31-21-12-5-13-22-31)42-33(45)23-14-24-34(46)51-37(28-15-6-2-7-16-28)29-17-8-3-9-18-29/h2-13,15-22,35,37-38,40H,14,23-26H2,1H3,(H,42,45)/t35-,40+,53?/m1/s1.

What are the key properties of benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 734.83 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[(5-benzhydryloxy-5-oxopentanoyl)amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22885899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).