[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C44H62N6O8 — CID 20603037

About [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603037) has the molecular formula C44H62N6O8 and a molecular weight of 803.01 g/mol. Its IUPAC name is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20603037
• Molecular Formula: C44H62N6O8
• Molecular Weight: 803.01 g/mol
• Exact Mass: 802.46
• IUPAC Name: [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-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(OCCCC)c(NC(=O)C(C)(CO)CO)c3)[nH]n2c1OC(=O)N1CCC(C)CC1
• InChI: InChI=1S/C44H62N6O8/c1-11-12-19-56-33-14-13-29(23-32(33)46-41(54)44(9,24-51)25-52)37-47-38-34(35(45-10)39(50(38)48-37)58-42(55)49-17-15-27(4)16-18-49)40(53)57-36-30(20-26(2)3)21-28(5)22-31(36)43(6,7)8/h13-14,20,23,27-28,30-31,36,51-52H,11-12,15-19,21-22,24-25H2,1-9H3,(H,46,54)(H,47,48)
• InChIKey: VTPWYESCEBULRZ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.01
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
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-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603037) is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-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(OCCCC)c(NC(=O)C(C)(CO)CO)c3)[nH]n2c1OC(=O)N1CCC(C)CC1.

What is the InChIKey of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is VTPWYESCEBULRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N6O8/c1-11-12-19-56-33-14-13-29(23-32(33)46-41(54)44(9,24-51)25-52)37-47-38-34(35(45-10)39(50(38)48-37)58-42(55)49-17-15-27(4)16-18-49)40(53)57-36-30(20-26(2)3)21-28(5)22-31(36)43(6,7)8/h13-14,20,23,27-28,30-31,36,51-52H,11-12,15-19,21-22,24-25H2,1-9H3,(H,46,54)(H,47,48).

What are the key properties of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 803.01 g/mol, XLogP of 8.42, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[4-butoxy-3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]phenyl]-6-isocyano-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).