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

C19H24N4O7S3 — CID 25166403

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

(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylthiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 25166403) has the molecular formula C19H24N4O7S3 and a molecular weight of 516.62 g/mol. Its IUPAC name is (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylthiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylthiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 25166403
• Molecular Formula: C19H24N4O7S3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.08
• IUPAC Name: (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylthiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC1C(S[C@@H]2CN[C@H](C(=O)Nc3cc(S(N)(=O)=O)cs3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
• InChI: InChI=1S/C19H24N4O7S3/c1-7-14-13(8(2)24)18(26)23(14)15(19(27)28)16(7)32-9-3-11(21-5-9)17(25)22-12-4-10(6-31-12)33(20,29)30/h4,6-9,11,13-14,21,24H,3,5H2,1-2H3,(H,22,25)(H,27,28)(H2,20,29,30)/t7?,8-,9+,11+,13-,14-/m1/s1
• InChIKey: PYYGCHZBPCUCRU-DCNGJIBGSA-N
• XLogP: -0.05
• TPSA: 179.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylthiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 25166403) is (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylthiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylthiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1C(S[C@@H]2CN[C@H](C(=O)Nc3cc(S(N)(=O)=O)cs3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12.

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

The InChIKey is PYYGCHZBPCUCRU-DCNGJIBGSA-N. The full InChI is InChI=1S/C19H24N4O7S3/c1-7-14-13(8(2)24)18(26)23(14)15(19(27)28)16(7)32-9-3-11(21-5-9)17(25)22-12-4-10(6-31-12)33(20,29)30/h4,6-9,11,13-14,21,24H,3,5H2,1-2H3,(H,22,25)(H,27,28)(H2,20,29,30)/t7?,8-,9+,11+,13-,14-/m1/s1.

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

(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylthiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 516.62 g/mol, XLogP of -0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylthiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 25166403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).