2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid

C46H53N5O7S — CID 20603023

IUPAC2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(NC(=O)C(CCCCCC)Oc4ccc(C)cc4C)c3)[nH]n2c1Sc1ccccc1C(=O)O
InChIInChI=1S/C46H53N5O7S/c1-9-10-11-12-16-36(57-34-20-18-26(2)22-28(34)4)43(52)48-33-25-31(19-21-35(33)56-8)41-49-42-38(46(55)58-40-29(5)23-27(3)24-30(40)6)39(47-7)44(51(42)50-41)59-37-17-14-13-15-32(37)45(53)54/h13-15,17-22,25,27,29-30,36,40H,9-12,16,23-24H2,1-6,8H3,(H,48,52)(H,49,50)(H,53,54)
InChIKeyXEFMQONWESDBQD-UHFFFAOYSA-N
MW820.02 g/mol
LogP10.94
Rot. Bonds16

About 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid

2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid (PubChem CID 20603023) has the molecular formula C46H53N5O7S and a molecular weight of 820.02 g/mol. Its IUPAC name is 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid
PubChem CID20603023
Molecular FormulaC46H53N5O7S
Molecular Weight820.02 g/mol
Exact Mass819.37
IUPAC Name2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(NC(=O)C(CCCCCC)Oc4ccc(C)cc4C)c3)[nH]n2c1Sc1ccccc1C(=O)O
InChIInChI=1S/C46H53N5O7S/c1-9-10-11-12-16-36(57-34-20-18-26(2)22-28(34)4)43(52)48-33-25-31(19-21-35(33)56-8)41-49-42-38(46(55)58-40-29(5)23-27(3)24-30(40)6)39(47-7)44(51(42)50-41)59-37-17-14-13-15-32(37)45(53)54/h13-15,17-22,25,27,29-30,36,40H,9-12,16,23-24H2,1-6,8H3,(H,48,52)(H,49,50)(H,53,54)
InChIKeyXEFMQONWESDBQD-UHFFFAOYSA-N
XLogP10.94
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.02
LogP ≤ 510.94
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-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid?
The IUPAC name of 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid (CID 20603023) is 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid?
The canonical SMILES for 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(NC(=O)C(CCCCCC)Oc4ccc(C)cc4C)c3)[nH]n2c1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid?
The InChIKey is XEFMQONWESDBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N5O7S/c1-9-10-11-12-16-36(57-34-20-18-26(2)22-28(34)4)43(52)48-33-25-31(19-21-35(33)56-8)41-49-42-38(46(55)58-40-29(5)23-27(3)24-30(40)6)39(47-7)44(51(42)50-41)59-37-17-14-13-15-32(37)45(53)54/h13-15,17-22,25,27,29-30,36,40H,9-12,16,23-24H2,1-6,8H3,(H,48,52)(H,49,50)(H,53,54).
What are the key properties of 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid?
2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid has a molecular weight of 820.02 g/mol, XLogP of 10.94, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 20603023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).