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

C21H27F3N8O5S — CID 155118022

IUPAC(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1nnc(C(F)(F)F)n1)[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
InChIInChI=1S/C21H27F3N8O5S/c1-8-14-13(9(2)26-12(33)7-31-28-20(27-29-31)21(22,23)24)18(35)32(14)15(19(36)37)16(8)38-10-5-11(25-6-10)17(34)30(3)4/h8-11,13-14,25H,5-7H2,1-4H3,(H,26,33)(H,36,37)/t8-,9-,10+,11+,13-,14-/m1/s1
InChIKeyXGKOBSOASDFYDE-BSTSDWCZSA-N
MW560.56 g/mol
LogP-0.48
Rot. Bonds8

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

(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118022) has the molecular formula C21H27F3N8O5S and a molecular weight of 560.56 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155118022
Molecular FormulaC21H27F3N8O5S
Molecular Weight560.56 g/mol
Exact Mass560.18
IUPAC Name(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1nnc(C(F)(F)F)n1)[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
InChIInChI=1S/C21H27F3N8O5S/c1-8-14-13(9(2)26-12(33)7-31-28-20(27-29-31)21(22,23)24)18(35)32(14)15(19(36)37)16(8)38-10-5-11(25-6-10)17(34)30(3)4/h8-11,13-14,25H,5-7H2,1-4H3,(H,26,33)(H,36,37)/t8-,9-,10+,11+,13-,14-/m1/s1
InChIKeyXGKOBSOASDFYDE-BSTSDWCZSA-N
XLogP-0.48
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118022) is (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)Cn1nnc(C(F)(F)F)n1)[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)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XGKOBSOASDFYDE-BSTSDWCZSA-N. The full InChI is InChI=1S/C21H27F3N8O5S/c1-8-14-13(9(2)26-12(33)7-31-28-20(27-29-31)21(22,23)24)18(35)32(14)15(19(36)37)16(8)38-10-5-11(25-6-10)17(34)30(3)4/h8-11,13-14,25H,5-7H2,1-4H3,(H,26,33)(H,36,37)/t8-,9-,10+,11+,13-,14-/m1/s1.
What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 560.56 g/mol, XLogP of -0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155118022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).