(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C38H46N6O8S — CID 20707445

About (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20707445) has the molecular formula C38H46N6O8S and a molecular weight of 746.89 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20707445
• Molecular Formula: C38H46N6O8S
• Molecular Weight: 746.89 g/mol
• Exact Mass: 746.31
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(C)C(=O)NC(C)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C38H46N6O8S/c1-20-15-21(2)33(22(3)16-20)51-37(47)32-28(39-9)19-44-35(32)41-34(42-44)25-11-13-29(49-10)27(17-25)43-53(48)52-31-18-26(38(6,7)8)12-14-30(31)50-23(4)36(46)40-24(5)45/h11-14,17-23,33,43H,15-16H2,1-8,10H3,(H,41,42)(H,40,45,46)
• InChIKey: NUSZAVHQRCRKLG-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 166.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.89
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20707445) is (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(C)C(=O)NC(C)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is NUSZAVHQRCRKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O8S/c1-20-15-21(2)33(22(3)16-20)51-37(47)32-28(39-9)19-44-35(32)41-34(42-44)25-11-13-29(49-10)27(17-25)43-53(48)52-31-18-26(38(6,7)8)12-14-30(31)50-23(4)36(46)40-24(5)45/h11-14,17-23,33,43H,15-16H2,1-8,10H3,(H,41,42)(H,40,45,46).

What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 746.89 g/mol, XLogP of 6.91, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20707445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).