4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

C23H24N3O9S- — CID 59936907

About 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59936907) has the molecular formula C23H24N3O9S- and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59936907
• Molecular Formula: C23H24N3O9S-
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.12
• IUPAC Name: 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(=O)Nc4cccc(C(=O)O)c4)N(C(=O)[O-])C3)C(C)C12
• InChI: InChI=1S/C23H25N3O9S/c1-9-16-15(10(2)27)20(29)26(16)17(22(32)33)18(9)36-13-7-14(25(8-13)23(34)35)19(28)24-12-5-3-4-11(6-12)21(30)31/h3-6,9-10,13-16,27H,7-8H2,1-2H3,(H,24,28)(H,30,31)(H,32,33)(H,34,35)/p-1
• InChIKey: QGOHILCWOMQGLM-UHFFFAOYSA-M
• XLogP: -0.00
• TPSA: 187.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 59936907) is 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(=O)Nc4cccc(C(=O)O)c4)N(C(=O)[O-])C3)C(C)C12.

What is the InChIKey of 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is QGOHILCWOMQGLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N3O9S/c1-9-16-15(10(2)27)20(29)26(16)17(22(32)33)18(9)36-13-7-14(25(8-13)23(34)35)19(28)24-12-5-3-4-11(6-12)21(30)31/h3-6,9-10,13-16,27H,7-8H2,1-2H3,(H,24,28)(H,30,31)(H,32,33)(H,34,35)/p-1.

What are the key properties of 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?

4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 518.52 g/mol, XLogP of -0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59936907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).