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

C29H23F3N2O6S3 — CID 67712798

IUPAC(6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ccc(OC(F)(F)F)cc4-c4ccccc4)CS[C@H]23)cc1
InChIInChI=1S/C29H23F3N2O6S3/c1-39-17-7-10-19(11-8-17)41-15-23(35)33-24-26(36)34-25(28(37)38)22(14-42-27(24)34)43-21-12-9-18(40-29(30,31)32)13-20(21)16-5-3-2-4-6-16/h2-13,24,27H,14-15H2,1H3,(H,33,35)(H,37,38)/t24-,27-/m1/s1
InChIKeyHEDUPARLXRQDCF-SHQCIBLASA-N
MW648.71 g/mol
LogP5.84
Rot. Bonds10

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

(6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67712798) has the molecular formula C29H23F3N2O6S3 and a molecular weight of 648.71 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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(6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67712798
Molecular FormulaC29H23F3N2O6S3
Molecular Weight648.71 g/mol
Exact Mass648.07
IUPAC Name(6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ccc(OC(F)(F)F)cc4-c4ccccc4)CS[C@H]23)cc1
InChIInChI=1S/C29H23F3N2O6S3/c1-39-17-7-10-19(11-8-17)41-15-23(35)33-24-26(36)34-25(28(37)38)22(14-42-27(24)34)43-21-12-9-18(40-29(30,31)32)13-20(21)16-5-3-2-4-6-16/h2-13,24,27H,14-15H2,1H3,(H,33,35)(H,37,38)/t24-,27-/m1/s1
InChIKeyHEDUPARLXRQDCF-SHQCIBLASA-N
XLogP5.84
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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 (6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67712798) is (6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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 (6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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 (6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ccc(OC(F)(F)F)cc4-c4ccccc4)CS[C@H]23)cc1.
What is the InChIKey of (6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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 HEDUPARLXRQDCF-SHQCIBLASA-N. The full InChI is InChI=1S/C29H23F3N2O6S3/c1-39-17-7-10-19(11-8-17)41-15-23(35)33-24-26(36)34-25(28(37)38)22(14-42-27(24)34)43-21-12-9-18(40-29(30,31)32)13-20(21)16-5-3-2-4-6-16/h2-13,24,27H,14-15H2,1H3,(H,33,35)(H,37,38)/t24-,27-/m1/s1.
What are the key properties of (6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-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 67712798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).