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

C18H24N4O5S — CID 72721765

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

(4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 72721765) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 72721765
• Molecular Formula: C18H24N4O5S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.15
• IUPAC Name: (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@H]1C(SC2CNCN(Cc3ccno3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12
• InChI: InChI=1S/C18H24N4O5S/c1-9-14-13(10(2)23)17(24)22(14)15(18(25)26)16(9)28-12-5-19-8-21(7-12)6-11-3-4-20-27-11/h3-4,9-10,12-14,19,23H,5-8H2,1-2H3,(H,25,26)/t9-,10-,12?,13-,14?/m1/s1
• InChIKey: UPMVNCZACCDSAE-BRIWCYQKSA-N
• XLogP: 0.29
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 72721765) is (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-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-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H]1C(SC2CNCN(Cc3ccno3)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-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is UPMVNCZACCDSAE-BRIWCYQKSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-9-14-13(10(2)23)17(24)22(14)15(18(25)26)16(9)28-12-5-19-8-21(7-12)6-11-3-4-20-27-11/h3-4,9-10,12-14,19,23H,5-8H2,1-2H3,(H,25,26)/t9-,10-,12?,13-,14?/m1/s1.

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

(4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[1-(1,2-oxazol-5-ylmethyl)-1,3-diazinan-5-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 72721765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).