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

C29H35N5O7S2 — CID 131722293

About prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131722293) has the molecular formula C29H35N5O7S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 131722293
• Molecular Formula: C29H35N5O7S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.20
• IUPAC Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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](C(=O)N(C)Cc3ncc4sccn34)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C29H35N5O7S2/c1-6-9-40-28(38)24-25(16(3)23-22(17(4)35)27(37)34(23)24)43-18-12-19(33(14-18)29(39)41-10-7-2)26(36)31(5)15-20-30-13-21-32(20)8-11-42-21/h6-8,11,13,16-19,22-23,35H,1-2,9-10,12,14-15H2,3-5H3/t16-,17-,18+,19+,22-,23-/m1/s1
• InChIKey: QVOCAVFGSFEPAM-NEQPJDIOSA-N
• XLogP: 2.65
• TPSA: 133.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131722293) is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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](C(=O)N(C)Cc3ncc4sccn34)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,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is QVOCAVFGSFEPAM-NEQPJDIOSA-N. The full InChI is InChI=1S/C29H35N5O7S2/c1-6-9-40-28(38)24-25(16(3)23-22(17(4)35)27(37)34(23)24)43-18-12-19(33(14-18)29(39)41-10-7-2)26(36)31(5)15-20-30-13-21-32(20)8-11-42-21/h6-8,11,13,16-19,22-23,35H,1-2,9-10,12,14-15H2,3-5H3/t16-,17-,18+,19+,22-,23-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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,5S)-5-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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 629.76 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-[imidazo[5,1-b][1,3]thiazol-5-ylmethyl(methyl)carbamoyl]-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 131722293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).