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

C15H24N4O6S2 — CID 70906812

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

(4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70906812) has the molecular formula C15H24N4O6S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70906812
• Molecular Formula: C15H24N4O6S2
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.11
• IUPAC Name: (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@H]1C(SC2CN[C@H](CNS(N)(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12
• InChI: InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9?,10-,11?/m1/s1
• InChIKey: AVAACINZEOAHHE-CCKTUUABSA-N
• XLogP: -1.60
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70906812) is (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H]1C(SC2CN[C@H](CNS(N)(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12.

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

The InChIKey is AVAACINZEOAHHE-CCKTUUABSA-N. The full InChI is InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9?,10-,11?/m1/s1.

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

(4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of -1.60, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70906812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).