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

C17H25N3O7S — CID 54767857

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

(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54767857) has the molecular formula C17H25N3O7S and a molecular weight of 415.47 g/mol. Its IUPAC name is (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 54767857
• Molecular Formula: C17H25N3O7S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.14
• IUPAC Name: (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](C(=O)NS(C)(=O)=O)C3)[C@H](C)C12
• InChI: InChI=1S/C17H25N3O7S/c1-8-11(7-19-5-4-10(6-19)15(22)18-28(3,26)27)14(17(24)25)20-13(8)12(9(2)21)16(20)23/h8-10,12-13,21H,4-7H2,1-3H3,(H,18,22)(H,24,25)/t8-,9+,10-,12?,13?/m0/s1
• InChIKey: FNPWSFMGYJBYPG-KTHBZUIVSA-N
• XLogP: -1.42
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54767857) is (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](C(=O)NS(C)(=O)=O)C3)[C@H](C)C12.

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

The InChIKey is FNPWSFMGYJBYPG-KTHBZUIVSA-N. The full InChI is InChI=1S/C17H25N3O7S/c1-8-11(7-19-5-4-10(6-19)15(22)18-28(3,26)27)14(17(24)25)20-13(8)12(9(2)21)16(20)23/h8-10,12-13,21H,4-7H2,1-3H3,(H,18,22)(H,24,25)/t8-,9+,10-,12?,13?/m0/s1.

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

(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of -1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54767857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).