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

C24H29N3O7S — CID 53252707

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

3-[5-[[4-(carboxymethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 53252707) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[5-[[4-(carboxymethyl)phenyl]methylcarbamoyl]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-[[4-(carboxymethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 53252707
• Molecular Formula: C24H29N3O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.17
• IUPAC Name: 3-[5-[[4-(carboxymethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)NCc4ccc(CC(=O)O)cc4)C3)C(C)C12
• InChI: InChI=1S/C24H29N3O7S/c1-11-19-18(12(2)28)23(32)27(19)20(24(33)34)21(11)35-15-8-16(25-10-15)22(31)26-9-14-5-3-13(4-6-14)7-17(29)30/h3-6,11-12,15-16,18-19,25,28H,7-10H2,1-2H3,(H,26,31)(H,29,30)(H,33,34)
• InChIKey: VDSJHHJMDQJUJA-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 156.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(carboxymethyl)phenyl]methylcarbamoyl]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-[[4-(carboxymethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 53252707) is 3-[5-[[4-(carboxymethyl)phenyl]methylcarbamoyl]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-[[4-(carboxymethyl)phenyl]methylcarbamoyl]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-[[4-(carboxymethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)NCc4ccc(CC(=O)O)cc4)C3)C(C)C12.

What is the InChIKey of 3-[5-[[4-(carboxymethyl)phenyl]methylcarbamoyl]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 VDSJHHJMDQJUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-11-19-18(12(2)28)23(32)27(19)20(24(33)34)21(11)35-15-8-16(25-10-15)22(31)26-9-14-5-3-13(4-6-14)7-17(29)30/h3-6,11-12,15-16,18-19,25,28H,7-10H2,1-2H3,(H,26,31)(H,29,30)(H,33,34).

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

3-[5-[[4-(carboxymethyl)phenyl]methylcarbamoyl]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 503.58 g/mol, XLogP of 0.55, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-(carboxymethyl)phenyl]methylcarbamoyl]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 53252707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).