dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium

C44H45N6O12S+ — CID 91067331

About dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium

dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium (PubChem CID 91067331) has the molecular formula C44H45N6O12S+ and a molecular weight of 881.94 g/mol. Its IUPAC name is dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium
• PubChem CID: 91067331
• Molecular Formula: C44H45N6O12S+
• Molecular Weight: 881.94 g/mol
• Exact Mass: 881.28
• IUPAC Name: dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium
• SMILES: CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(CC[N+](C)(C)CCSC(N)=NC(=O)OC(=O)c5ccc([N+](=O)[O-])cc5)cccc34)[C@H](C)[C@H]12
• InChI: InChI=1S/C44H44N6O12S/c1-25(2)36-37-26(3)34(38(47(37)39(36)51)42(54)61-40(52)28-12-16-30(17-13-28)48(56)57)24-60-35-11-7-9-32-27(8-6-10-33(32)35)20-21-50(4,5)22-23-63-43(45)46-44(55)62-41(53)29-14-18-31(19-15-29)49(58)59/h6-19,25-26,36-37H,20-24H2,1-5H3,(H-,45,46,55)/p+1/t26-,36+,37+/m0/s1
• InChIKey: RHPORNYRNNMKRQ-XEHJOMOVSA-O
• XLogP: 6.45
• TPSA: 240.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.94
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium?

The IUPAC name of dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium (CID 91067331) is dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium.

What is the SMILES notation for dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium?

The canonical SMILES for dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(CC[N+](C)(C)CCSC(N)=NC(=O)OC(=O)c5ccc([N+](=O)[O-])cc5)cccc34)[C@H](C)[C@H]12.

What is the InChIKey of dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium?

The InChIKey is RHPORNYRNNMKRQ-XEHJOMOVSA-O. The full InChI is InChI=1S/C44H44N6O12S/c1-25(2)36-37-26(3)34(38(47(37)39(36)51)42(54)61-40(52)28-12-16-30(17-13-28)48(56)57)24-60-35-11-7-9-32-27(8-6-10-33(32)35)20-21-50(4,5)22-23-63-43(45)46-44(55)62-41(53)29-14-18-31(19-15-29)49(58)59/h6-19,25-26,36-37H,20-24H2,1-5H3,(H-,45,46,55)/p+1/t26-,36+,37+/m0/s1.

What are the key properties of dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium?

dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium has a molecular weight of 881.94 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[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]ethyl]-[2-[N'-(4-nitrobenzoyl)oxycarbonylcarbamimidoyl]sulfanylethyl]azanium is sourced from PubChem (CID 91067331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).