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

C28H40N4O7S2 — CID 11786808

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

prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11786808) has the molecular formula C28H40N4O7S2 and a molecular weight of 608.78 g/mol. Its IUPAC name is prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 11786808
• Molecular Formula: C28H40N4O7S2
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.23
• IUPAC Name: prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)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](C(=O)NCCN3CCSCC3)N(C(=O)OCC=C)C2)[C@H](C)C2C([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C28H40N4O7S2/c1-5-11-38-27(36)23-24(17(3)22-21(18(4)33)26(35)32(22)23)41-19-15-20(31(16-19)28(37)39-12-6-2)25(34)29-7-8-30-9-13-40-14-10-30/h5-6,17-22,33H,1-2,7-16H2,3-4H3,(H,29,34)/t17-,18-,19+,20+,21?,22?/m1/s1
• InChIKey: FTSBNYPLHPMARY-MQEPFOAPSA-N
• XLogP: 1.45
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	1.45
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)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11786808) is prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)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](C(=O)NCCN3CCSCC3)N(C(=O)OCC=C)C2)[C@H](C)C2C([C@@H](C)O)C(=O)N12.

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

The InChIKey is FTSBNYPLHPMARY-MQEPFOAPSA-N. The full InChI is InChI=1S/C28H40N4O7S2/c1-5-11-38-27(36)23-24(17(3)22-21(18(4)33)26(35)32(22)23)41-19-15-20(31(16-19)28(37)39-12-6-2)25(34)29-7-8-30-9-13-40-14-10-30/h5-6,17-22,33H,1-2,7-16H2,3-4H3,(H,29,34)/t17-,18-,19+,20+,21?,22?/m1/s1.

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

prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 608.78 g/mol, XLogP of 1.45, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11786808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).