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

C44H39N5O15 — CID 158801580

About (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]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-[2,3-bis[(4-nitrobenzoyl)oxy]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 158801580) has the molecular formula C44H39N5O15 and a molecular weight of 877.82 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]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-[2,3-bis[(4-nitrobenzoyl)oxy]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: 158801580
• Molecular Formula: C44H39N5O15
• Molecular Weight: 877.82 g/mol
• Exact Mass: 877.24
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]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)c3cccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c3OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)[C@H]12
• InChI: InChI=1S/C44H39N5O15/c1-24(2)36-37-25(3)33(38(46(37)40(36)51)44(55)64-43(54)28-14-20-31(21-15-28)49(60)61)23-45(4)22-6-8-34(50)32-7-5-9-35(62-41(52)26-10-16-29(17-11-26)47(56)57)39(32)63-42(53)27-12-18-30(19-13-27)48(58)59/h5,7,9-21,24-25,36-37H,6,8,22-23H2,1-4H3/t25-,36+,37+/m0/s1
• InChIKey: ITOAKADWVNQSAW-WDDQWYKCSA-N
• XLogP: 6.51
• TPSA: 266.01 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.82
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]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-[2,3-bis[(4-nitrobenzoyl)oxy]phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 158801580) is (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]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-[2,3-bis[(4-nitrobenzoyl)oxy]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-[2,3-bis[(4-nitrobenzoyl)oxy]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)c3cccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c3OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]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 ITOAKADWVNQSAW-WDDQWYKCSA-N. The full InChI is InChI=1S/C44H39N5O15/c1-24(2)36-37-25(3)33(38(46(37)40(36)51)44(55)64-43(54)28-14-20-31(21-15-28)49(60)61)23-45(4)22-6-8-34(50)32-7-5-9-35(62-41(52)26-10-16-29(17-11-26)47(56)57)39(32)63-42(53)27-12-18-30(19-13-27)48(58)59/h5,7,9-21,24-25,36-37H,6,8,22-23H2,1-4H3/t25-,36+,37+/m0/s1.

What are the key properties of (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]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-[2,3-bis[(4-nitrobenzoyl)oxy]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 877.82 g/mol, XLogP of 6.51, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]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 158801580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).