(4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C44H44FN3O9 — CID 160528555

About (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 160528555) has the molecular formula C44H44FN3O9 and a molecular weight of 777.85 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 160528555
• Molecular Formula: C44H44FN3O9
• Molecular Weight: 777.85 g/mol
• Exact Mass: 777.31
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN(C)CCCC(=O)c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3F)[C@H](C)[C@H]12
• InChI: InChI=1S/C44H44FN3O9/c1-27(2)37-39-28(3)34(40(47(39)42(37)50)44(52)57-43(51)31-17-19-32(20-18-31)48(53)54)24-46(4)23-11-16-35(49)33-21-22-36(55-25-29-12-7-5-8-13-29)41(38(33)45)56-26-30-14-9-6-10-15-30/h5-10,12-15,17-22,27-28,37,39H,11,16,23-26H2,1-4H3/t28-,37+,39+/m0/s1
• InChIKey: QVFOXEAMEWWHRF-INHXWRCNSA-N
• XLogP: 7.56
• TPSA: 145.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.85
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 160528555) is (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN(C)CCCC(=O)c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3F)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is QVFOXEAMEWWHRF-INHXWRCNSA-N. The full InChI is InChI=1S/C44H44FN3O9/c1-27(2)37-39-28(3)34(40(47(39)42(37)50)44(52)57-43(51)31-17-19-32(20-18-31)48(53)54)24-46(4)23-11-16-35(49)33-21-22-36(55-25-29-12-7-5-8-13-29)41(38(33)45)56-26-30-14-9-6-10-15-30/h5-10,12-15,17-22,27-28,37,39H,11,16,23-26H2,1-4H3/t28-,37+,39+/m0/s1.

What are the key properties of (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 777.85 g/mol, XLogP of 7.56, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 160528555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).