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

C29H25F3N2O6S3 — CID 67712799

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]octane-3-carboxylic acid
SMILESCOc1ccc(SCC(=O)N[C@@H]2C(=O)N3CC(Sc4ccc(OC(F)(F)F)cc4-c4ccccc4)(C(=O)O)CS[C@H]23)cc1
InChIInChI=1S/C29H25F3N2O6S3/c1-39-18-7-10-20(11-8-18)41-14-23(35)33-24-25(36)34-15-28(27(37)38,16-42-26(24)34)43-22-12-9-19(40-29(30,31)32)13-21(22)17-5-3-2-4-6-17/h2-13,24,26H,14-16H2,1H3,(H,33,35)(H,37,38)/t24-,26-,28?/m1/s1
InChIKeyNAPJHHRGALCLRQ-KKNNRGCWSA-N
MW650.72 g/mol
LogP5.37
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]octane-3-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]octane-3-carboxylic acid (PubChem CID 67712799) has the molecular formula C29H25F3N2O6S3 and a molecular weight of 650.72 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]octane-3-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]octane-3-carboxylic acid
PubChem CID67712799
Molecular FormulaC29H25F3N2O6S3
Molecular Weight650.72 g/mol
Exact Mass650.08
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]octane-3-carboxylic acid
SMILESCOc1ccc(SCC(=O)N[C@@H]2C(=O)N3CC(Sc4ccc(OC(F)(F)F)cc4-c4ccccc4)(C(=O)O)CS[C@H]23)cc1
InChIInChI=1S/C29H25F3N2O6S3/c1-39-18-7-10-20(11-8-18)41-14-23(35)33-24-25(36)34-15-28(27(37)38,16-42-26(24)34)43-22-12-9-19(40-29(30,31)32)13-21(22)17-5-3-2-4-6-17/h2-13,24,26H,14-16H2,1H3,(H,33,35)(H,37,38)/t24-,26-,28?/m1/s1
InChIKeyNAPJHHRGALCLRQ-KKNNRGCWSA-N
XLogP5.37
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 55.37
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]octane-3-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]octane-3-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]octane-3-carboxylic acid (CID 67712799) 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]octane-3-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]octane-3-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]octane-3-carboxylic acid is COc1ccc(SCC(=O)N[C@@H]2C(=O)N3CC(Sc4ccc(OC(F)(F)F)cc4-c4ccccc4)(C(=O)O)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]octane-3-carboxylic acid?
The InChIKey is NAPJHHRGALCLRQ-KKNNRGCWSA-N. The full InChI is InChI=1S/C29H25F3N2O6S3/c1-39-18-7-10-20(11-8-18)41-14-23(35)33-24-25(36)34-15-28(27(37)38,16-42-26(24)34)43-22-12-9-19(40-29(30,31)32)13-21(22)17-5-3-2-4-6-17/h2-13,24,26H,14-16H2,1H3,(H,33,35)(H,37,38)/t24-,26-,28?/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]octane-3-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]octane-3-carboxylic acid has a molecular weight of 650.72 g/mol, XLogP of 5.37, 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]octane-3-carboxylic acid is sourced from PubChem (CID 67712799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).