prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H36N4O7S — CID 57072749

About prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57072749) has the molecular formula C27H36N4O7S and a molecular weight of 560.67 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 57072749
• Molecular Formula: C27H36N4O7S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.23
• IUPAC Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(S[C@H]2C[C@@H](CCn3cncc3CO)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C27H36N4O7S/c1-5-9-37-26(35)23-24(16(3)22-21(17(4)33)25(34)31(22)23)39-20-11-18(30(13-20)27(36)38-10-6-2)7-8-29-15-28-12-19(29)14-32/h5-6,12,15-18,20-22,32-33H,1-2,7-11,13-14H2,3-4H3/t16-,17-,18-,20+,21-,22-/m1/s1
• InChIKey: APTIFHFHIIQKMB-YWMWFZBESA-N
• XLogP: 2.06
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57072749) is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(S[C@H]2C[C@@H](CCn3cncc3CO)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is APTIFHFHIIQKMB-YWMWFZBESA-N. The full InChI is InChI=1S/C27H36N4O7S/c1-5-9-37-26(35)23-24(16(3)22-21(17(4)33)25(34)31(22)23)39-20-11-18(30(13-20)27(36)38-10-6-2)7-8-29-15-28-12-19(29)14-32/h5-6,12,15-18,20-22,32-33H,1-2,7-11,13-14H2,3-4H3/t16-,17-,18-,20+,21-,22-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 560.67 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57072749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).