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

C45H44ClN3O9 — CID 157467898

About (4-nitrobenzoyl) (4S,5R,6R)-3-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]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-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 157467898) has the molecular formula C45H44ClN3O9 and a molecular weight of 806.31 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6R)-3-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]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-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 157467898
• Molecular Formula: C45H44ClN3O9
• Molecular Weight: 806.31 g/mol
• Exact Mass: 805.28
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6R)-3-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]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(CN3CC(C(=O)CCc4ccc(OCc5ccccc5)c(OCc5ccccc5)c4Cl)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C45H44ClN3O9/c1-27(2)38-40-28(3)35(41(48(40)43(38)51)45(53)58-44(52)32-14-18-34(19-15-32)49(54)55)24-47-22-33(23-47)36(50)20-16-31-17-21-37(56-25-29-10-6-4-7-11-29)42(39(31)46)57-26-30-12-8-5-9-13-30/h4-15,17-19,21,27-28,33,38,40H,16,20,22-26H2,1-3H3/t28-,38+,40+/m0/s1
• InChIKey: BURQHIQSCLJQPA-JIKALKEMSA-N
• XLogP: 7.61
• TPSA: 145.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.31
LogP ≤ 5	7.61
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-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]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-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 157467898) is (4-nitrobenzoyl) (4S,5R,6R)-3-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]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-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]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-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]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(CN3CC(C(=O)CCc4ccc(OCc5ccccc5)c(OCc5ccccc5)c4Cl)C3)[C@H](C)[C@H]12.

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

The InChIKey is BURQHIQSCLJQPA-JIKALKEMSA-N. The full InChI is InChI=1S/C45H44ClN3O9/c1-27(2)38-40-28(3)35(41(48(40)43(38)51)45(53)58-44(52)32-14-18-34(19-15-32)49(54)55)24-47-22-33(23-47)36(50)20-16-31-17-21-37(56-25-29-10-6-4-7-11-29)42(39(31)46)57-26-30-12-8-5-9-13-30/h4-15,17-19,21,27-28,33,38,40H,16,20,22-26H2,1-3H3/t28-,38+,40+/m0/s1.

What are the key properties of (4-nitrobenzoyl) (4S,5R,6R)-3-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]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-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 806.31 g/mol, XLogP of 7.61, 16 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-[[3-[3-[2-chloro-3,4-bis(phenylmethoxy)phenyl]propanoyl]azetidin-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 157467898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).