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

C25H29N3O7S2 — CID 86592514

About prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-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-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 86592514) has the molecular formula C25H29N3O7S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-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-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 86592514
• Molecular Formula: C25H29N3O7S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.14
• IUPAC Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(Sc2nc(C3=CCN(C(=O)OCC=C)[C@@H]3CO)cs2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C25H29N3O7S2/c1-5-9-34-23(32)20-21(13(3)19-18(14(4)30)22(31)28(19)20)37-24-26-16(12-36-24)15-7-8-27(17(15)11-29)25(33)35-10-6-2/h5-7,12-14,17-19,29-30H,1-2,8-11H2,3-4H3/t13-,14-,17-,18-,19-/m1/s1
• InChIKey: LHGCGALPKCVMKF-ZUJMEHAASA-N
• XLogP: 2.42
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.42
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-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-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-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 86592514) is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-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-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-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-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(Sc2nc(C3=CCN(C(=O)OCC=C)[C@@H]3CO)cs2)[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-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is LHGCGALPKCVMKF-ZUJMEHAASA-N. The full InChI is InChI=1S/C25H29N3O7S2/c1-5-9-34-23(32)20-21(13(3)19-18(14(4)30)22(31)28(19)20)37-24-26-16(12-36-24)15-7-8-27(17(15)11-29)25(33)35-10-6-2/h5-7,12-14,17-19,29-30H,1-2,8-11H2,3-4H3/t13-,14-,17-,18-,19-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-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-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 2.42, 10 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-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 86592514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).