prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C32H42N4O9S — CID 57204697

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

prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57204697) has the molecular formula C32H42N4O9S and a molecular weight of 658.77 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 57204697
• Molecular Formula: C32H42N4O9S
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.27
• IUPAC Name: prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(S[C@H]3C[C@@H](Cc4cnn(CCCO)c4)N(C(=O)OCC=C)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C32H42N4O9S/c1-6-12-42-30(39)27-28(20(4)26-25(29(38)36(26)27)21(5)45-32(41)44-14-8-3)46-24-16-23(35(19-24)31(40)43-13-7-2)15-22-17-33-34(18-22)10-9-11-37/h6-8,17-18,20-21,23-26,37H,1-3,9-16,19H2,4-5H3/t20-,21-,23-,24+,25-,26-/m1/s1
• InChIKey: XEXDUPFGQQAUQY-KLFQKHBESA-N
• XLogP: 3.45
• TPSA: 149.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57204697) is prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(S[C@H]3C[C@@H](Cc4cnn(CCCO)c4)N(C(=O)OCC=C)C3)[C@H](C)[C@H]12.

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

The InChIKey is XEXDUPFGQQAUQY-KLFQKHBESA-N. The full InChI is InChI=1S/C32H42N4O9S/c1-6-12-42-30(39)27-28(20(4)26-25(29(38)36(26)27)21(5)45-32(41)44-14-8-3)46-24-16-23(35(19-24)31(40)43-13-7-2)15-22-17-33-34(18-22)10-9-11-37/h6-8,17-18,20-21,23-26,37H,1-3,9-16,19H2,4-5H3/t20-,21-,23-,24+,25-,26-/m1/s1.

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

prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 658.77 g/mol, XLogP of 3.45, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57204697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).