(4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H26N4O11S — CID 173429165

About (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 173429165) has the molecular formula C28H26N4O11S and a molecular weight of 626.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 173429165
• Molecular Formula: C28H26N4O11S
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.13
• IUPAC Name: (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CNC(=O)C=CSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(CCOC(=O)OCc3ccc([N+](=O)[O-])cc3)C2C1
• InChI: InChI=1S/C28H26N4O11S/c1-29-24(33)11-13-44-23-14-22-21(10-12-41-28(36)43-16-18-4-8-20(9-5-18)32(39)40)26(34)30(22)25(23)27(35)42-15-17-2-6-19(7-3-17)31(37)38/h2-9,11,13,21-22H,10,12,14-16H2,1H3,(H,29,33)
• InChIKey: UDDTXDFMOPCEEK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 197.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 173429165) is (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CNC(=O)C=CSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(CCOC(=O)OCc3ccc([N+](=O)[O-])cc3)C2C1.

What is the InChIKey of (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is UDDTXDFMOPCEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O11S/c1-29-24(33)11-13-44-23-14-22-21(10-12-41-28(36)43-16-18-4-8-20(9-5-18)32(39)40)26(34)30(22)25(23)27(35)42-15-17-2-6-19(7-3-17)31(37)38/h2-9,11,13,21-22H,10,12,14-16H2,1H3,(H,29,33).

What are the key properties of (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 626.60 g/mol, XLogP of 3.72, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 173429165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).