(6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C29H25F3N2O6S3 — CID 67657532

IUPAC(6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOc1ccc(SCC(=O)C2(N)S[C@@H]3CC(=O)N3C(OC(F)(F)F)C2(Sc2ccccc2-c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C29H25F3N2O6S3/c1-39-18-11-13-19(14-12-18)41-16-22(35)28(33)27(26(37)38,25(40-29(30,31)32)34-23(36)15-24(34)43-28)42-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-14,24-25H,15-16,33H2,1H3,(H,37,38)/t24-,25?,27?,28?/m1/s1
InChIKeyNVGWJDIWESJWGC-VEUOXVICSA-N
MW650.72 g/mol
LogP5.46
Rot. Bonds10

About (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67657532) has the molecular formula C29H25F3N2O6S3 and a molecular weight of 650.72 g/mol. Its IUPAC name is (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID67657532
Molecular FormulaC29H25F3N2O6S3
Molecular Weight650.72 g/mol
Exact Mass650.08
IUPAC Name(6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOc1ccc(SCC(=O)C2(N)S[C@@H]3CC(=O)N3C(OC(F)(F)F)C2(Sc2ccccc2-c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C29H25F3N2O6S3/c1-39-18-11-13-19(14-12-18)41-16-22(35)28(33)27(26(37)38,25(40-29(30,31)32)34-23(36)15-24(34)43-28)42-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-14,24-25H,15-16,33H2,1H3,(H,37,38)/t24-,25?,27?,28?/m1/s1
InChIKeyNVGWJDIWESJWGC-VEUOXVICSA-N
XLogP5.46
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67657532) is (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COc1ccc(SCC(=O)C2(N)S[C@@H]3CC(=O)N3C(OC(F)(F)F)C2(Sc2ccccc2-c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is NVGWJDIWESJWGC-VEUOXVICSA-N. The full InChI is InChI=1S/C29H25F3N2O6S3/c1-39-18-11-13-19(14-12-18)41-16-22(35)28(33)27(26(37)38,25(40-29(30,31)32)34-23(36)15-24(34)43-28)42-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-14,24-25H,15-16,33H2,1H3,(H,37,38)/t24-,25?,27?,28?/m1/s1.
What are the key properties of (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 650.72 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-amino-4-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-(2-phenylphenyl)sulfanyl-2-(trifluoromethoxy)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67657532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).