[2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

C154H224N20O15 — CID 90837065

About [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

[2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (PubChem CID 90837065) has the molecular formula C154H224N20O15 and a molecular weight of 2595.61 g/mol. Its IUPAC name is [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.

Molecular Properties

• Compound Name: [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
• PubChem CID: 90837065
• Molecular Formula: C154H224N20O15
• Molecular Weight: 2595.61 g/mol
• Exact Mass: 2593.74
• IUPAC Name: [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
• SMILES: [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(CC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(OC)cc(C(C)(C)C)c3)[nH]n2c1OC(=O)N(CCOOC)CCOOC.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)c(C)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C)c(C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C40H61N5O7.2C38H55N5O3.C38H53N5O2/c1-25(2)18-27-19-26(3)20-33(40(7,8)9)31(27)24-32-34(41-10)37(52-38(46)44(14-16-50-48-12)15-17-51-49-13)45-36(32)42-35(43-45)28-21-29(39(4,5)6)23-30(22-28)47-11;1-23(2)18-27-19-24(3)20-31(38(8,9)10)28(27)22-29-32(39-11)35(46-36(44)42-14-16-45-17-15-42)43-34(29)40-33(41-43)26-12-13-30(25(4)21-26)37(5,6)7;1-23(2)18-27-19-24(3)20-31(38(8,9)10)28(27)22-29-32(39-11)35(46-36(44)42-14-16-45-17-15-42)43-34(29)40-33(41-43)26-13-12-25(4)30(21-26)37(5,6)7;1-12-15-42(16-13-2)37(44)45-36-33(39-11)31(23-30-28(17-24(4)5)19-26(7)21-32(30)38(8,9)10)35-40-34(41-43(35)36)29-20-25(6)18-27(14-3)22-29/h21-23,25-27,31,33H,14-20,24H2,1-9,11-13H3,(H,42,43);2*12-13,21,23-24,27-28,31H,14-20,22H2,1-10H3,(H,40,41);12-13,18,20,22,24,26,28,30,32H,1-2,14-17,19,21,23H2,3-10H3,(H,40,41)
• InChIKey: GMZPAPHOPORZQY-UHFFFAOYSA-N
• XLogP: 37.35
• TPSA: 332.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2595.61
LogP ≤ 5	37.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?

The IUPAC name of [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (CID 90837065) is [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.

What is the SMILES notation for [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?

The canonical SMILES for [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(CC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(OC)cc(C(C)(C)C)c3)[nH]n2c1OC(=O)N(CCOOC)CCOOC.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)c(C)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C)c(C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?

The InChIKey is GMZPAPHOPORZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N5O7.2C38H55N5O3.C38H53N5O2/c1-25(2)18-27-19-26(3)20-33(40(7,8)9)31(27)24-32-34(41-10)37(52-38(46)44(14-16-50-48-12)15-17-51-49-13)45-36(32)42-35(43-45)28-21-29(39(4,5)6)23-30(22-28)47-11;1-23(2)18-27-19-24(3)20-31(38(8,9)10)28(27)22-29-32(39-11)35(46-36(44)42-14-16-45-17-15-42)43-34(29)40-33(41-43)26-12-13-30(25(4)21-26)37(5,6)7;1-23(2)18-27-19-24(3)20-31(38(8,9)10)28(27)22-29-32(39-11)35(46-36(44)42-14-16-45-17-15-42)43-34(29)40-33(41-43)26-13-12-25(4)30(21-26)37(5,6)7;1-12-15-42(16-13-2)37(44)45-36-33(39-11)31(23-30-28(17-24(4)5)19-26(7)21-32(30)38(8,9)10)35-40-34(41-43(35)36)29-20-25(6)18-27(14-3)22-29/h21-23,25-27,31,33H,14-20,24H2,1-9,11-13H3,(H,42,43);2*12-13,21,23-24,27-28,31H,14-20,22H2,1-10H3,(H,40,41);12-13,18,20,22,24,26,28,30,32H,1-2,14-17,19,21,23H2,3-10H3,(H,40,41).

What are the key properties of [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?

[2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate has a molecular weight of 2595.61 g/mol, XLogP of 37.35, 38 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-tert-butyl-5-methoxyphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-methylperoxyethyl)carbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-tert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(4-tert-butyl-3-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3-ethyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is sourced from PubChem (CID 90837065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).