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

C21H31N3O7S — CID 123444597

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

3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 123444597) has the molecular formula C21H31N3O7S and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)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-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 123444597
• Molecular Formula: C21H31N3O7S
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.19
• IUPAC Name: 3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)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)CC(=O)N1CC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2C)CC1C(=O)N(C)C
• InChI: InChI=1S/C21H31N3O7S/c1-9(25)6-14(27)23-8-12(7-13(23)19(28)22(4)5)32-18-10(2)16-15(11(3)26)20(29)24(16)17(18)21(30)31/h9-13,15-16,25-26H,6-8H2,1-5H3,(H,30,31)
• InChIKey: VUAPAHJXJJIAJJ-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)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-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 123444597) is 3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)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-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)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-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)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)CC(=O)N1CC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2C)CC1C(=O)N(C)C.

What is the InChIKey of 3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)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 VUAPAHJXJJIAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7S/c1-9(25)6-14(27)23-8-12(7-13(23)19(28)22(4)5)32-18-10(2)16-15(11(3)26)20(29)24(16)17(18)21(30)31/h9-13,15-16,25-26H,6-8H2,1-5H3,(H,30,31).

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

3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)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 469.56 g/mol, XLogP of -0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)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 123444597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).