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

C30H41N3O8S — CID 10555605

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

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10555605) has the molecular formula C30H41N3O8S and a molecular weight of 603.74 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-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]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10555605
• Molecular Formula: C30H41N3O8S
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.26
• IUPAC Name: prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-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=C(/C)CN(C)C(=O)OCC=C)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C30H41N3O8S/c1-8-11-39-28(36)25-26(19(5)24-23(20(6)34)27(35)33(24)25)42-22-15-21(32(17-22)30(38)41-13-10-3)14-18(4)16-31(7)29(37)40-12-9-2/h8-10,14,19-24,34H,1-3,11-13,15-17H2,4-7H3/b18-14-/t19-,20-,21-,22+,23-,24-/m1/s1
• InChIKey: SLNCCJWETQXVAZ-PZSIPHRWSA-N
• XLogP: 3.48
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-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]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10555605) is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-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]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-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]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-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=C(/C)CN(C)C(=O)OCC=C)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-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SLNCCJWETQXVAZ-PZSIPHRWSA-N. The full InChI is InChI=1S/C30H41N3O8S/c1-8-11-39-28(36)25-26(19(5)24-23(20(6)34)27(35)33(24)25)42-22-15-21(32(17-22)30(38)41-13-10-3)14-18(4)16-31(7)29(37)40-12-9-2/h8-10,14,19-24,34H,1-3,11-13,15-17H2,4-7H3/b18-14-/t19-,20-,21-,22+,23-,24-/m1/s1.

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

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 603.74 g/mol, XLogP of 3.48, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(Z)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]prop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10555605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).