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

C19H27N3O5S — CID 14124559

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14124559) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 14124559
• Molecular Formula: C19H27N3O5S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.17
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CC(=O)N4CCCC4)C3)C[C@H]12
• InChI: InChI=1S/C19H27N3O5S/c1-10(23)16-13-8-14(17(19(26)27)22(13)18(16)25)28-12-6-11(20-9-12)7-15(24)21-4-2-3-5-21/h10-13,16,20,23H,2-9H2,1H3,(H,26,27)/t10-,11+,12+,13-,16-/m1/s1
• InChIKey: ZGJIKCNEVXTAJE-WUGLTUCPSA-N
• XLogP: 0.37
• TPSA: 110.18 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	409.51
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14124559) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CC(=O)N4CCCC4)C3)C[C@H]12.

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

The InChIKey is ZGJIKCNEVXTAJE-WUGLTUCPSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-10(23)16-13-8-14(17(19(26)27)22(13)18(16)25)28-12-6-11(20-9-12)7-15(24)21-4-2-3-5-21/h10-13,16,20,23H,2-9H2,1H3,(H,26,27)/t10-,11+,12+,13-,16-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 409.51 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14124559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).