5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid

C41H59N5O8 — CID 139594454

IUPAC5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)Oc1c(C#N)c(C(=O)O)c2n1NC(c1ccc(C(C)(C)C)cc1)(C1CC(C)CCC1(C(C)(C)C)C(C)(C)C)N2
InChIInChI=1S/C41H59N5O8/c1-13-52-30(47)23-45(24-31(48)53-14-2)36(51)54-34-28(22-42)32(35(49)50)33-43-41(44-46(33)34,27-17-15-26(16-18-27)37(4,5)6)29-21-25(3)19-20-40(29,38(7,8)9)39(10,11)12/h15-18,25,29,43-44H,13-14,19-21,23-24H2,1-12H3,(H,49,50)
InChIKeyBYLFDXMFLKOKHK-UHFFFAOYSA-N
MW749.95 g/mol
LogP7.62
Rot. Bonds10

About 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid

5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid (PubChem CID 139594454) has the molecular formula C41H59N5O8 and a molecular weight of 749.95 g/mol. Its IUPAC name is 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid.

Molecular Properties

Compound Name5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid
PubChem CID139594454
Molecular FormulaC41H59N5O8
Molecular Weight749.95 g/mol
Exact Mass749.44
IUPAC Name5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)Oc1c(C#N)c(C(=O)O)c2n1NC(c1ccc(C(C)(C)C)cc1)(C1CC(C)CCC1(C(C)(C)C)C(C)(C)C)N2
InChIInChI=1S/C41H59N5O8/c1-13-52-30(47)23-45(24-31(48)53-14-2)36(51)54-34-28(22-42)32(35(49)50)33-43-41(44-46(33)34,27-17-15-26(16-18-27)37(4,5)6)29-21-25(3)19-20-40(29,38(7,8)9)39(10,11)12/h15-18,25,29,43-44H,13-14,19-21,23-24H2,1-12H3,(H,49,50)
InChIKeyBYLFDXMFLKOKHK-UHFFFAOYSA-N
XLogP7.62
TPSA172.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid?
The IUPAC name of 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid (CID 139594454) is 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid.
What is the SMILES notation for 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid?
The canonical SMILES for 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid is CCOC(=O)CN(CC(=O)OCC)C(=O)Oc1c(C#N)c(C(=O)O)c2n1NC(c1ccc(C(C)(C)C)cc1)(C1CC(C)CCC1(C(C)(C)C)C(C)(C)C)N2.
What is the InChIKey of 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid?
The InChIKey is BYLFDXMFLKOKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N5O8/c1-13-52-30(47)23-45(24-31(48)53-14-2)36(51)54-34-28(22-42)32(35(49)50)33-43-41(44-46(33)34,27-17-15-26(16-18-27)37(4,5)6)29-21-25(3)19-20-40(29,38(7,8)9)39(10,11)12/h15-18,25,29,43-44H,13-14,19-21,23-24H2,1-12H3,(H,49,50).
What are the key properties of 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid?
5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid has a molecular weight of 749.95 g/mol, XLogP of 7.62, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid is sourced from PubChem (CID 139594454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).