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

C25H33N5O6S — CID 57205610

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

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57205610) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 57205610
• Molecular Formula: C25H33N5O6S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.22
• IUPAC Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(S[C@H]2C[C@@H](CCn3ccnn3)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C25H33N5O6S/c1-5-11-35-24(33)21-22(15(3)20-19(16(4)31)23(32)30(20)21)37-18-13-17(7-9-28-10-8-26-27-28)29(14-18)25(34)36-12-6-2/h5-6,8,10,15-20,31H,1-2,7,9,11-14H2,3-4H3/t15-,16-,17-,18+,19-,20-/m1/s1
• InChIKey: FHHMNLPXLJXGFS-IGOIZDSHSA-N
• XLogP: 1.97
• TPSA: 127.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
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]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57205610) is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-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]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(S[C@H]2C[C@@H](CCn3ccnn3)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]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is FHHMNLPXLJXGFS-IGOIZDSHSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-5-11-35-24(33)21-22(15(3)20-19(16(4)31)23(32)30(20)21)37-18-13-17(7-9-28-10-8-26-27-28)29(14-18)25(34)36-12-6-2/h5-6,8,10,15-20,31H,1-2,7,9,11-14H2,3-4H3/t15-,16-,17-,18+,19-,20-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 1.97, 11 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]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57205610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).