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

C23H27N3O8S — CID 24887015

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

3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 24887015) has the molecular formula C23H27N3O8S and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 24887015
• Molecular Formula: C23H27N3O8S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.15
• IUPAC Name: 3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: COc1cc(NC(=O)C2CC(SC3=C(C(=O)O)N4C(=O)C(C(C)O)C4C3C)CN2)cc(C(=O)O)c1
• InChI: InChI=1S/C23H27N3O8S/c1-9-17-16(10(2)27)21(29)26(17)18(23(32)33)19(9)35-14-7-15(24-8-14)20(28)25-12-4-11(22(30)31)5-13(6-12)34-3/h4-6,9-10,14-17,24,27H,7-8H2,1-3H3,(H,25,28)(H,30,31)(H,32,33)
• InChIKey: WXRWFWJVPRZKOD-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 165.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 24887015) is 3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for 3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COc1cc(NC(=O)C2CC(SC3=C(C(=O)O)N4C(=O)C(C(C)O)C4C3C)CN2)cc(C(=O)O)c1.

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

The InChIKey is WXRWFWJVPRZKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8S/c1-9-17-16(10(2)27)21(29)26(17)18(23(32)33)19(9)35-14-7-15(24-8-14)20(28)25-12-4-11(22(30)31)5-13(6-12)34-3/h4-6,9-10,14-17,24,27H,7-8H2,1-3H3,(H,25,28)(H,30,31)(H,32,33).

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

3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 505.55 g/mol, XLogP of 0.95, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 24887015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).