[2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate

C107H137Cl5N12O15 — CID 160580995

About [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate

[2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate (PubChem CID 160580995) has the molecular formula C107H137Cl5N12O15 and a molecular weight of 2008.61 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate
• PubChem CID: 160580995
• Molecular Formula: C107H137Cl5N12O15
• Molecular Weight: 2008.61 g/mol
• Exact Mass: 2004.88
• IUPAC Name: [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate
• SMILES: CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c1.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C41H50ClN3O8.C37H51N5O5.C29H36Cl4N4O2/c1-4-6-7-8-9-10-11-12-13-17-26-53-40(49)31-22-25-33(42)34(27-31)43-37(47)35(36(46)30-20-23-32(51-3)24-21-30)45-38(48)39(52-5-2)44(41(45)50)28-29-18-15-14-16-19-29;1-22-20-25(36(5,6)7)29(26(21-22)37(8,9)10)46-33(43)27-28(38-11)32(47-34(44)41-16-18-45-19-17-41)42-31(27)39-30(40-42)23-12-14-24(15-13-23)35(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-16,18-25,27,35,39H,4-13,17,26,28H2,1-3H3,(H,43,47);12-15,22,25-26,29H,16-21H2,1-10H3,(H,39,40);14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)
• InChIKey: RBTXTSWUGOFWFC-UHFFFAOYSA-N
• XLogP: 26.64
• TPSA: 307.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.61
LogP ≤ 5	26.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate?

The IUPAC name of [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate (CID 160580995) is [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate.

What is the SMILES notation for [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate?

The canonical SMILES for [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c1.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate?

The InChIKey is RBTXTSWUGOFWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN3O8.C37H51N5O5.C29H36Cl4N4O2/c1-4-6-7-8-9-10-11-12-13-17-26-53-40(49)31-22-25-33(42)34(27-31)43-37(47)35(36(46)30-20-23-32(51-3)24-21-30)45-38(48)39(52-5-2)44(41(45)50)28-29-18-15-14-16-19-29;1-22-20-25(36(5,6)7)29(26(21-22)37(8,9)10)46-33(43)27-28(38-11)32(47-34(44)41-16-18-45-19-17-41)42-31(27)39-30(40-42)23-12-14-24(15-13-23)35(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-16,18-25,27,35,39H,4-13,17,26,28H2,1-3H3,(H,43,47);12-15,22,25-26,29H,16-21H2,1-10H3,(H,39,40);14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36).

What are the key properties of [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate?

[2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate has a molecular weight of 2008.61 g/mol, XLogP of 26.64, 41 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 160580995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).