(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H29N3O4S — CID 25269482

About (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 25269482) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 25269482
• Molecular Formula: C20H29N3O4S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.19
• IUPAC Name: (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC1C=CCN1C[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)C([C@@H](C)O)C3[C@H]2C)CN1
• InChI: InChI=1S/C20H29N3O4S/c1-10-5-4-6-22(10)9-13-7-14(8-21-13)28-18-11(2)16-15(12(3)24)19(25)23(16)17(18)20(26)27/h4-5,10-16,21,24H,6-9H2,1-3H3,(H,26,27)/t10?,11-,12-,13+,14+,15?,16?/m1/s1
• InChIKey: VVHDURHGAQCSBM-BFVFYQHMSA-N
• XLogP: 0.86
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 25269482) is (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1C=CCN1C[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)C([C@@H](C)O)C3[C@H]2C)CN1.

What is the InChIKey of (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is VVHDURHGAQCSBM-BFVFYQHMSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-10-5-4-6-22(10)9-13-7-14(8-21-13)28-18-11(2)16-15(12(3)24)19(25)23(16)17(18)20(26)27/h4-5,10-16,21,24H,6-9H2,1-3H3,(H,26,27)/t10?,11-,12-,13+,14+,15?,16?/m1/s1.

What are the key properties of (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(2-methyl-2,5-dihydropyrrol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 25269482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).