benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C47H43N3O8S — CID 151398924

About benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 151398924) has the molecular formula C47H43N3O8S and a molecular weight of 809.94 g/mol. Its IUPAC name is benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 151398924
• Molecular Formula: C47H43N3O8S
• Molecular Weight: 809.94 g/mol
• Exact Mass: 809.28
• IUPAC Name: benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)CCCC(NC(=O)c3ccccc3)C(=O)OC(c3ccccc3)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C47H43N3O8S/c1-56-37-30-59-45-39(44(53)50(45)40(37)47(55)58-42(33-22-11-4-12-23-33)34-24-13-5-14-25-34)49-38(51)29-17-28-36(48-43(52)35-26-15-6-16-27-35)46(54)57-41(31-18-7-2-8-19-31)32-20-9-3-10-21-32/h2-16,18-27,36,39,41-42,45H,17,28-30H2,1H3,(H,48,52)(H,49,51)/t36?,39?,45-/m1/s1
• InChIKey: OWBGWJAGLGRLIB-CYKHUFFRSA-N
• XLogP: 6.88
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.94
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 151398924) is benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)CCCC(NC(=O)c3ccccc3)C(=O)OC(c3ccccc3)c3ccccc3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OWBGWJAGLGRLIB-CYKHUFFRSA-N. The full InChI is InChI=1S/C47H43N3O8S/c1-56-37-30-59-45-39(44(53)50(45)40(37)47(55)58-42(33-22-11-4-12-23-33)34-24-13-5-14-25-34)49-38(51)29-17-28-36(48-43(52)35-26-15-6-16-27-35)46(54)57-41(31-18-7-2-8-19-31)32-20-9-3-10-21-32/h2-16,18-27,36,39,41-42,45H,17,28-30H2,1H3,(H,48,52)(H,49,51)/t36?,39?,45-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 809.94 g/mol, XLogP of 6.88, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 151398924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).