(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C41H56N6O6 — CID 20603049

About (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603049) has the molecular formula C41H56N6O6 and a molecular weight of 728.93 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20603049
• Molecular Formula: C41H56N6O6
• Molecular Weight: 728.93 g/mol
• Exact Mass: 728.43
• IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC(C)(C)C)c(NC(C)=O)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C41H56N6O6/c1-15-19-46(20-16-2)38(50)52-36-32(42-14)31(37(49)51-33-27(39(5,6)7)21-24(3)22-28(33)40(8,9)10)35-44-34(45-47(35)36)26-17-18-30(53-41(11,12)13)29(23-26)43-25(4)48/h15-18,23-24,27-28,33H,1-2,19-22H2,3-13H3,(H,43,48)(H,44,45)
• InChIKey: SPKHEPRYNNXGCU-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 131.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.93
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603049) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC(C)(C)C)c(NC(C)=O)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.

What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is SPKHEPRYNNXGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N6O6/c1-15-19-46(20-16-2)38(50)52-36-32(42-14)31(37(49)51-33-27(39(5,6)7)21-24(3)22-28(33)40(8,9)10)35-44-34(45-47(35)36)26-17-18-30(53-41(11,12)13)29(23-26)43-25(4)48/h15-18,23-24,27-28,33H,1-2,19-22H2,3-13H3,(H,43,48)(H,44,45).

What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 728.93 g/mol, XLogP of 9.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-acetamido-4-[(2-methylpropan-2-yl)oxy]phenyl]-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).