(4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H29F3N8O5S — CID 170349309

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

(4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349309) has the molecular formula C22H29F3N8O5S and a molecular weight of 574.59 g/mol. Its IUPAC name is (4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349309
• Molecular Formula: C22H29F3N8O5S
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.19
• IUPAC Name: (4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NC(=O)Cn1nc(C(F)(F)F)nc1N)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C22H29F3N8O5S/c1-8-14-13(9(2)28-12(34)7-32-21(26)29-20(30-32)22(23,24)25)18(36)33(14)15(19(37)38)16(8)39-10-5-11(27-6-10)17(35)31(3)4/h8-11,13-14,27H,5-7H2,1-4H3,(H,28,34)(H,37,38)(H2,26,29,30)/t8-,9?,10+,11+,13-,14-/m1/s1
• InChIKey: AREXTTLUPLGTON-VRVXANNYSA-N
• XLogP: -0.29
• TPSA: 175.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349309) is (4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)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,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NC(=O)Cn1nc(C(F)(F)F)nc1N)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12.

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

The InChIKey is AREXTTLUPLGTON-VRVXANNYSA-N. The full InChI is InChI=1S/C22H29F3N8O5S/c1-8-14-13(9(2)28-12(34)7-32-21(26)29-20(30-32)22(23,24)25)18(36)33(14)15(19(37)38)16(8)39-10-5-11(27-6-10)17(35)31(3)4/h8-11,13-14,27H,5-7H2,1-4H3,(H,28,34)(H,37,38)(H2,26,29,30)/t8-,9?,10+,11+,13-,14-/m1/s1.

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

(4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 574.59 g/mol, XLogP of -0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[1-[[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).