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

C24H28F3N3O5S — CID 58062498

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

(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58062498) has the molecular formula C24H28F3N3O5S and a molecular weight of 527.57 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-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,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58062498
• Molecular Formula: C24H28F3N3O5S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.17
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4c(F)cc(F)cc4F)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C24H28F3N3O5S/c1-10-19-18(11(2)31)23(33)30(19)20(24(34)35)21(10)36-13-7-17(22(32)28(3)4)29(8-13)9-14-15(26)5-12(25)6-16(14)27/h5-6,10-11,13,17-19,31H,7-9H2,1-4H3,(H,34,35)/t10-,11-,13+,17+,18-,19-/m1/s1
• InChIKey: ZOJLGJPIVIURKM-FSCAAQCSSA-N
• XLogP: 2.02
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-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,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58062498) is (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-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,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-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,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4c(F)cc(F)cc4F)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-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 ZOJLGJPIVIURKM-FSCAAQCSSA-N. The full InChI is InChI=1S/C24H28F3N3O5S/c1-10-19-18(11(2)31)23(33)30(19)20(24(34)35)21(10)36-13-7-17(22(32)28(3)4)29(8-13)9-14-15(26)5-12(25)6-16(14)27/h5-6,10-11,13,17-19,31H,7-9H2,1-4H3,(H,34,35)/t10-,11-,13+,17+,18-,19-/m1/s1.

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

(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-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 527.57 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-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 58062498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).