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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium

C51H47N8O17+ — CID 91250582

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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium

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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium (PubChem CID 91250582) has the molecular formula C51H47N8O17+ and a molecular weight of 1043.98 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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium.

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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium
• PubChem CID: 91250582
• Molecular Formula: C51H47N8O17+
• Molecular Weight: 1043.98 g/mol
• Exact Mass: 1043.31
• 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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium
• SMILES: CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(C[N+](C)(C)CC/N=C(\N=COOC(=O)c5ccc([N+](=O)[O-])cc5)NC(=O)OC(=O)c5ccc([N+](=O)[O-])cc5)cccc34)[C@H](C)[C@H]12
• InChI: InChI=1S/C51H46N8O17/c1-29(2)42-43-30(3)40(44(55(43)45(42)60)49(64)74-46(61)31-12-18-35(19-13-31)56(66)67)27-72-41-11-7-9-38-34(8-6-10-39(38)41)26-59(4,5)25-24-52-50(53-28-73-76-48(63)33-16-22-37(23-17-33)58(70)71)54-51(65)75-47(62)32-14-20-36(21-15-32)57(68)69/h6-23,28-30,42-43H,24-27H2,1-5H3/p+1/t30-,42+,43+/m0/s1
• InChIKey: QFPDOSMSCQJTMJ-VBIDOALYSA-O
• XLogP: 7.03
• TPSA: 317.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.98
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium?

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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium (CID 91250582) 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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium.

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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium?

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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(C[N+](C)(C)CC/N=C(\N=COOC(=O)c5ccc([N+](=O)[O-])cc5)NC(=O)OC(=O)c5ccc([N+](=O)[O-])cc5)cccc34)[C@H](C)[C@H]12.

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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium?

The InChIKey is QFPDOSMSCQJTMJ-VBIDOALYSA-O. The full InChI is InChI=1S/C51H46N8O17/c1-29(2)42-43-30(3)40(44(55(43)45(42)60)49(64)74-46(61)31-12-18-35(19-13-31)56(66)67)27-72-41-11-7-9-38-34(8-6-10-39(38)41)26-59(4,5)25-24-52-50(53-28-73-76-48(63)33-16-22-37(23-17-33)58(70)71)54-51(65)75-47(62)32-14-20-36(21-15-32)57(68)69/h6-23,28-30,42-43H,24-27H2,1-5H3/p+1/t30-,42+,43+/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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium?

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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium has a molecular weight of 1043.98 g/mol, XLogP of 7.03, 18 rotatable bonds, 1 hydrogen bond donors, and 18 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-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium is sourced from PubChem (CID 91250582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).