(4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H31N5O6S — CID 10323436

About (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10323436) has the molecular formula C22H31N5O6S and a molecular weight of 493.59 g/mol. Its IUPAC name is (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10323436
• Molecular Formula: C22H31N5O6S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.20
• IUPAC Name: (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(C)C(CN)NC(=O)c1coc(N2CC(SC3=C(C(=O)O)N4C(=O)C([C@@H](C)O)C4[C@H]3C)C2)n1
• InChI: InChI=1S/C22H31N5O6S/c1-9(2)13(5-23)24-19(29)14-8-33-22(25-14)26-6-12(7-26)34-18-10(3)16-15(11(4)28)20(30)27(16)17(18)21(31)32/h8-13,15-16,28H,5-7,23H2,1-4H3,(H,24,29)(H,31,32)/t10-,11-,13?,15?,16?/m1/s1
• InChIKey: GMQWZQCOPGMCFF-IPQWMHJISA-N
• XLogP: 0.46
• TPSA: 162.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10323436) is (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)C(CN)NC(=O)c1coc(N2CC(SC3=C(C(=O)O)N4C(=O)C([C@@H](C)O)C4[C@H]3C)C2)n1.

What is the InChIKey of (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is GMQWZQCOPGMCFF-IPQWMHJISA-N. The full InChI is InChI=1S/C22H31N5O6S/c1-9(2)13(5-23)24-19(29)14-8-33-22(25-14)26-6-12(7-26)34-18-10(3)16-15(11(4)28)20(30)27(16)17(18)21(31)32/h8-13,15-16,28H,5-7,23H2,1-4H3,(H,24,29)(H,31,32)/t10-,11-,13?,15?,16?/m1/s1.

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

(4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 493.59 g/mol, XLogP of 0.46, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10323436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).