prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide

C30H39IN4O7S2 — CID 131722357

About prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide (PubChem CID 131722357) has the molecular formula C30H39IN4O7S2 and a molecular weight of 758.70 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
• PubChem CID: 131722357
• Molecular Formula: C30H39IN4O7S2
• Molecular Weight: 758.70 g/mol
• Exact Mass: 758.13
• IUPAC Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
• SMILES: C=CCOC(=O)C1=C(S[C@H]2C[C@@H](Cc3cn4c(C)[n+](COC)cc4s3)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.[I-]
• InChI: InChI=1S/C30H39N4O7S2.HI/c1-7-9-40-29(37)26-27(17(3)25-24(18(4)35)28(36)34(25)26)43-22-12-20(33(14-22)30(38)41-10-8-2)11-21-13-32-19(5)31(16-39-6)15-23(32)42-21;/h7-8,13,15,17-18,20,22,24-25,35H,1-2,9-12,14,16H2,3-6H3;1H/q+1;/p-1/t17-,18-,20-,22+,24-,25-;/m1./s1
• InChIKey: BSVAKOHHNDFTOX-GPILPOIBSA-M
• XLogP: 0.04
• TPSA: 113.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.70
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?

The IUPAC name of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide (CID 131722357) is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide.

What is the SMILES notation for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?

The canonical SMILES for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide is C=CCOC(=O)C1=C(S[C@H]2C[C@@H](Cc3cn4c(C)[n+](COC)cc4s3)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.[I-].

What is the InChIKey of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?

The InChIKey is BSVAKOHHNDFTOX-GPILPOIBSA-M. The full InChI is InChI=1S/C30H39N4O7S2.HI/c1-7-9-40-29(37)26-27(17(3)25-24(18(4)35)28(36)34(25)26)43-22-12-20(33(14-22)30(38)41-10-8-2)11-21-13-32-19(5)31(16-39-6)15-23(32)42-21;/h7-8,13,15,17-18,20,22,24-25,35H,1-2,9-12,14,16H2,3-6H3;1H/q+1;/p-1/t17-,18-,20-,22+,24-,25-;/m1./s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide has a molecular weight of 758.70 g/mol, XLogP of 0.04, 12 rotatable bonds, 1 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,5S)-5-[[6-(methoxymethyl)-5-methylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide is sourced from PubChem (CID 131722357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).