(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C44H61N5O4S — CID 20615935

About (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20615935) has the molecular formula C44H61N5O4S and a molecular weight of 756.07 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20615935
• Molecular Formula: C44H61N5O4S
• Molecular Weight: 756.07 g/mol
• Exact Mass: 755.44
• IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4C)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
• InChI: InChI=1S/C44H61N5O4S/c1-26-20-31(42(7,8)9)37(32(21-26)43(10,11)12)52-40(50)36-34(45-15)24-49-39(36)46-38(47-49)29-18-16-27(2)33(22-29)48-54(51)53-35-23-30(19-17-28(35)3)44(13,14)25-41(4,5)6/h16-19,22-24,26,31-32,37,48H,20-21,25H2,1-14H3,(H,46,47)
• InChIKey: YRVMSTYEGULAEO-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 102.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.07
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-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 20615935) is (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4C)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.

What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is YRVMSTYEGULAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N5O4S/c1-26-20-31(42(7,8)9)37(32(21-26)43(10,11)12)52-40(50)36-34(45-15)24-49-39(36)46-38(47-49)29-18-16-27(2)33(22-29)48-54(51)53-35-23-30(19-17-28(35)3)44(13,14)25-41(4,5)6/h16-19,22-24,26,31-32,37,48H,20-21,25H2,1-14H3,(H,46,47).

What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 756.07 g/mol, XLogP of 11.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20615935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).