6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H29N3O5S — CID 123183072

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

6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 123183072) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 123183072
• Molecular Formula: C18H29N3O5S
• Molecular Weight: 399.51 g/mol
• Exact Mass: 399.18
• IUPAC Name: 6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNCCC(O)C1CNCC1SC1=C(C(=O)O)N2C(=O)C(C(C)O)C2C1C
• InChI: InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-12-7-20-6-10(12)11(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)
• InChIKey: QBEPMJKICZVMNO-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 122.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.51
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 123183072) is 6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for 6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCCC(O)C1CNCC1SC1=C(C(=O)O)N2C(=O)C(C(C)O)C2C1C.

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

The InChIKey is QBEPMJKICZVMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-12-7-20-6-10(12)11(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26).

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

6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 399.51 g/mol, XLogP of -0.57, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 123183072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).