(6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H23F3N2O6S3 — CID 67657531

IUPAC(6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(SCC(=O)C2(N)C(=O)N3C(C(=O)O)=C(Sc4ccc(OC(F)(F)F)cc4-c4ccccc4)CS[C@H]32)cc1
InChIInChI=1S/C29H23F3N2O6S3/c1-39-17-7-10-19(11-8-17)41-15-23(35)28(33)26(38)34-24(25(36)37)22(14-42-27(28)34)43-21-12-9-18(40-29(30,31)32)13-20(21)16-5-3-2-4-6-16/h2-13,27H,14-15,33H2,1H3,(H,36,37)/t27-,28?/m0/s1
InChIKeyGTQDLFLZPXEGEB-MBMZGMDYSA-N
MW648.71 g/mol
LogP5.62
Rot. Bonds10

About (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67657531) has the molecular formula C29H23F3N2O6S3 and a molecular weight of 648.71 g/mol. Its IUPAC name is (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67657531
Molecular FormulaC29H23F3N2O6S3
Molecular Weight648.71 g/mol
Exact Mass648.07
IUPAC Name(6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(SCC(=O)C2(N)C(=O)N3C(C(=O)O)=C(Sc4ccc(OC(F)(F)F)cc4-c4ccccc4)CS[C@H]32)cc1
InChIInChI=1S/C29H23F3N2O6S3/c1-39-17-7-10-19(11-8-17)41-15-23(35)28(33)26(38)34-24(25(36)37)22(14-42-27(28)34)43-21-12-9-18(40-29(30,31)32)13-20(21)16-5-3-2-4-6-16/h2-13,27H,14-15,33H2,1H3,(H,36,37)/t27-,28?/m0/s1
InChIKeyGTQDLFLZPXEGEB-MBMZGMDYSA-N
XLogP5.62
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67657531) is (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(SCC(=O)C2(N)C(=O)N3C(C(=O)O)=C(Sc4ccc(OC(F)(F)F)cc4-c4ccccc4)CS[C@H]32)cc1.
What is the InChIKey of (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GTQDLFLZPXEGEB-MBMZGMDYSA-N. The full InChI is InChI=1S/C29H23F3N2O6S3/c1-39-17-7-10-19(11-8-17)41-15-23(35)28(33)26(38)34-24(25(36)37)22(14-42-27(28)34)43-21-12-9-18(40-29(30,31)32)13-20(21)16-5-3-2-4-6-16/h2-13,27H,14-15,33H2,1H3,(H,36,37)/t27-,28?/m0/s1.
What are the key properties of (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 648.71 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-7-[2-(4-methoxyphenyl)sulfanylacetyl]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67657531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).