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

C28H40N4O7S2 — CID 11548957

About prop-2-enyl (4R,5S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11548957) has the molecular formula C28H40N4O7S2 and a molecular weight of 608.78 g/mol. Its IUPAC name is prop-2-enyl (4R,5S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 11548957
• Molecular Formula: C28H40N4O7S2
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.23
• IUPAC Name: prop-2-enyl (4R,5S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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](CNC(=S)N3CCC(O)CC3)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2C([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C28H40N4O7S2/c1-5-11-38-26(36)23-24(16(3)22-21(17(4)33)25(35)32(22)23)41-20-13-18(31(15-20)28(37)39-12-6-2)14-29-27(40)30-9-7-19(34)8-10-30/h5-6,16-22,33-34H,1-2,7-15H2,3-4H3,(H,29,40)/t16-,17-,18+,20+,21?,22-/m1/s1
• InChIKey: XRTVGARSEXZFNJ-QJLMTAFASA-N
• XLogP: 1.61
• TPSA: 131.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11548957) is prop-2-enyl (4R,5S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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](CNC(=S)N3CCC(O)CC3)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2C([C@@H](C)O)C(=O)N12.

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

The InChIKey is XRTVGARSEXZFNJ-QJLMTAFASA-N. The full InChI is InChI=1S/C28H40N4O7S2/c1-5-11-38-26(36)23-24(16(3)22-21(17(4)33)25(35)32(22)23)41-20-13-18(31(15-20)28(37)39-12-6-2)14-29-27(40)30-9-7-19(34)8-10-30/h5-6,16-22,33-34H,1-2,7-15H2,3-4H3,(H,29,40)/t16-,17-,18+,20+,21?,22-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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 608.78 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(4-hydroxypiperidine-1-carbothioyl)amino]methyl]-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 11548957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).