2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid

C47H60N6O8 — CID 20707436

About 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid

2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid (PubChem CID 20707436) has the molecular formula C47H60N6O8 and a molecular weight of 837.03 g/mol. Its IUPAC name is 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid
• PubChem CID: 20707436
• Molecular Formula: C47H60N6O8
• Molecular Weight: 837.03 g/mol
• Exact Mass: 836.45
• IUPAC Name: 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C47H60N6O8/c1-10-13-14-15-16-17-18-38(45(54)55)59-37-21-19-29(4)27-34(37)49-35-28-33(20-22-36(35)58-9)42-50-43-39(46(56)60-41-31(6)25-30(5)26-32(41)7)40(48-8)44(53(43)51-42)61-47(57)52(23-11-2)24-12-3/h11-12,19-22,27-28,30-32,38,41,49H,2-3,10,13-18,23-26H2,1,4-7,9H3,(H,50,51)(H,54,55)
• InChIKey: PWHRTWYURDOLSZ-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 161.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.03
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid?

The IUPAC name of 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid (CID 20707436) is 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid.

What is the SMILES notation for 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid?

The canonical SMILES for 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.

What is the InChIKey of 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid?

The InChIKey is PWHRTWYURDOLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N6O8/c1-10-13-14-15-16-17-18-38(45(54)55)59-37-21-19-29(4)27-34(37)49-35-28-33(20-22-36(35)58-9)42-50-43-39(46(56)60-41-31(6)25-30(5)26-32(41)7)40(48-8)44(53(43)51-42)61-47(57)52(23-11-2)24-12-3/h11-12,19-22,27-28,30-32,38,41,49H,2-3,10,13-18,23-26H2,1,4-7,9H3,(H,50,51)(H,54,55).

What are the key properties of 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid?

2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid has a molecular weight of 837.03 g/mol, XLogP of 10.92, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]decanoic acid is sourced from PubChem (CID 20707436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).