prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H36N4O8S — CID 142648844

About prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 142648844) has the molecular formula C28H36N4O8S and a molecular weight of 588.68 g/mol. Its IUPAC name is prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 142648844
• Molecular Formula: C28H36N4O8S
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.23
• IUPAC Name: prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(SC2CC(C3=NCCN3C(=O)OCC=C)N(C(=O)OCC=C)C2)C(C)C2C(C(C)O)C(=O)N12
• InChI: InChI=1S/C28H36N4O8S/c1-6-11-38-26(35)22-23(16(4)21-20(17(5)33)25(34)32(21)22)41-18-14-19(31(15-18)28(37)40-13-8-3)24-29-9-10-30(24)27(36)39-12-7-2/h6-8,16-21,33H,1-3,9-15H2,4-5H3
• InChIKey: IKFLQZVYPCNJQF-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 138.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 142648844) is prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(SC2CC(C3=NCCN3C(=O)OCC=C)N(C(=O)OCC=C)C2)C(C)C2C(C(C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is IKFLQZVYPCNJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O8S/c1-6-11-38-26(35)22-23(16(4)21-20(17(5)33)25(34)32(21)22)41-18-14-19(31(15-18)28(37)40-13-8-3)24-29-9-10-30(24)27(36)39-12-7-2/h6-8,16-21,33H,1-3,9-15H2,4-5H3.

What are the key properties of prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 588.68 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 142648844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).