2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid

C43H57N5O8S — CID 20707431

IUPAC2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C43H57N5O8S/c1-10-11-12-13-14-15-16-35(41(49)50)54-34-20-18-30(43(5,6)7)24-36(34)56-57(52)47-31-23-29(17-19-33(31)53-9)39-45-40-37(32(44-8)25-48(40)46-39)42(51)55-38-27(3)21-26(2)22-28(38)4/h17-20,23-28,35,38,47H,10-16,21-22H2,1-7,9H3,(H,45,46)(H,49,50)
InChIKeyOUXSVDRNVCWXLA-UHFFFAOYSA-N
MW804.02 g/mol
LogP10.07
Rot. Bonds18

About 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid

2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid (PubChem CID 20707431) has the molecular formula C43H57N5O8S and a molecular weight of 804.02 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid.

Molecular Properties

Compound Name2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid
PubChem CID20707431
Molecular FormulaC43H57N5O8S
Molecular Weight804.02 g/mol
Exact Mass803.39
IUPAC Name2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C43H57N5O8S/c1-10-11-12-13-14-15-16-35(41(49)50)54-34-20-18-30(43(5,6)7)24-36(34)56-57(52)47-31-23-29(17-19-33(31)53-9)39-45-40-37(32(44-8)25-48(40)46-39)42(51)55-38-27(3)21-26(2)22-28(38)4/h17-20,23-28,35,38,47H,10-16,21-22H2,1-7,9H3,(H,45,46)(H,49,50)
InChIKeyOUXSVDRNVCWXLA-UHFFFAOYSA-N
XLogP10.07
TPSA157.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.02
LogP ≤ 510.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20707466
(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20707480
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21058965
(2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58805863
2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 91075388
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18731237
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20580406
1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid
CID 20600274
(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20603048
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20603052
[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate
CID 20603058
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20603064

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid?
The IUPAC name of 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid (CID 20707431) is 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid.
What is the SMILES notation for 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid?
The canonical SMILES for 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid?
The InChIKey is OUXSVDRNVCWXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N5O8S/c1-10-11-12-13-14-15-16-35(41(49)50)54-34-20-18-30(43(5,6)7)24-36(34)56-57(52)47-31-23-29(17-19-33(31)53-9)39-45-40-37(32(44-8)25-48(40)46-39)42(51)55-38-27(3)21-26(2)22-28(38)4/h17-20,23-28,35,38,47H,10-16,21-22H2,1-7,9H3,(H,45,46)(H,49,50).
What are the key properties of 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid?
2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid has a molecular weight of 804.02 g/mol, XLogP of 10.07, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxyphenoxy]decanoic acid is sourced from PubChem (CID 20707431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).