(5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H25N3O5S — CID 67897494

About (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67897494) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67897494
• Molecular Formula: C17H25N3O5S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.15
• IUPAC Name: (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNC(=O)CC1CC(SC2=C(C(=O)O)N3C(=O)[C@@H](C(C)O)[C@H]3C2)CN1C
• InChI: InChI=1S/C17H25N3O5S/c1-8(21)14-11-6-12(15(17(24)25)20(11)16(14)23)26-10-4-9(19(3)7-10)5-13(22)18-2/h8-11,14,21H,4-7H2,1-3H3,(H,18,22)(H,24,25)/t8?,9?,10?,11-,14+/m1/s1
• InChIKey: XTTUCMONDVYKOF-UYZNWEEESA-N
• XLogP: -0.16
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67897494) is (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=O)CC1CC(SC2=C(C(=O)O)N3C(=O)[C@@H](C(C)O)[C@H]3C2)CN1C.

What is the InChIKey of (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is XTTUCMONDVYKOF-UYZNWEEESA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-8(21)14-11-6-12(15(17(24)25)20(11)16(14)23)26-10-4-9(19(3)7-10)5-13(22)18-2/h8-11,14,21H,4-7H2,1-3H3,(H,18,22)(H,24,25)/t8?,9?,10?,11-,14+/m1/s1.

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

(5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-6-(1-hydroxyethyl)-3-[1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67897494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).