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

C20H31N3O5S — CID 54118365

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

(4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54118365) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 54118365
• Molecular Formula: C20H31N3O5S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.20
• IUPAC Name: (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-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(SC3CN[C@H](C(O)C4CCCNC4)C3)[C@H](C)C12
• InChI: InChI=1S/C20H31N3O5S/c1-9-15-14(10(2)24)19(26)23(15)16(20(27)28)18(9)29-12-6-13(22-8-12)17(25)11-4-3-5-21-7-11/h9-15,17,21-22,24-25H,3-8H2,1-2H3,(H,27,28)/t9-,10?,11?,12?,13+,14?,15?,17?/m1/s1
• InChIKey: NLXOWQMRJSNCSN-AENPHRQGSA-N
• XLogP: -0.04
• TPSA: 122.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54118365) is (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]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 (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-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(SC3CN[C@H](C(O)C4CCCNC4)C3)[C@H](C)C12.

What is the InChIKey of (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is NLXOWQMRJSNCSN-AENPHRQGSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-9-15-14(10(2)24)19(26)23(15)16(20(27)28)18(9)29-12-6-13(22-8-12)17(25)11-4-3-5-21-7-11/h9-15,17,21-22,24-25H,3-8H2,1-2H3,(H,27,28)/t9-,10?,11?,12?,13+,14?,15?,17?/m1/s1.

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

(4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 425.55 g/mol, XLogP of -0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54118365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).