dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate

C39H48N4O11S — CID 91156102

About dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate

dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate (PubChem CID 91156102) has the molecular formula C39H48N4O11S and a molecular weight of 780.90 g/mol. Its IUPAC name is dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate.

Molecular Properties

• Compound Name: dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate
• PubChem CID: 91156102
• Molecular Formula: C39H48N4O11S
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.30
• IUPAC Name: dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate
• SMILES: CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(C[N+](C)(C)CCN5CCOCC5)cccc34)[C@H](C)[C@H]12.CS(=O)(=O)[O-]
• InChI: InChI=1S/C38H45N4O8.CH4O3S/c1-24(2)33-34-25(3)31(35(40(34)36(33)43)38(45)50-37(44)26-12-14-28(15-13-26)41(46)47)23-49-32-11-7-9-29-27(8-6-10-30(29)32)22-42(4,5)19-16-39-17-20-48-21-18-39;1-5(2,3)4/h6-15,24-25,33-34H,16-23H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1/t25-,33+,34+;/m0./s1
• InChIKey: YUNBDVMMPCQFSD-JTTICAEDSA-M
• XLogP: 3.97
• TPSA: 185.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.90
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate?

The IUPAC name of dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate (CID 91156102) is dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate.

What is the SMILES notation for dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate?

The canonical SMILES for dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(C[N+](C)(C)CCN5CCOCC5)cccc34)[C@H](C)[C@H]12.CS(=O)(=O)[O-].

What is the InChIKey of dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate?

The InChIKey is YUNBDVMMPCQFSD-JTTICAEDSA-M. The full InChI is InChI=1S/C38H45N4O8.CH4O3S/c1-24(2)33-34-25(3)31(35(40(34)36(33)43)38(45)50-37(44)26-12-14-28(15-13-26)41(46)47)23-49-32-11-7-9-29-27(8-6-10-30(29)32)22-42(4,5)19-16-39-17-20-48-21-18-39;1-5(2,3)4/h6-15,24-25,33-34H,16-23H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1/t25-,33+,34+;/m0./s1.

What are the key properties of dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate?

dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate has a molecular weight of 780.90 g/mol, XLogP of 3.97, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-(2-morpholin-4-ylethyl)azanium;methanesulfonate is sourced from PubChem (CID 91156102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).