[2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C79H113N11O12S — CID 90947036

About [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 90947036) has the molecular formula C79H113N11O12S and a molecular weight of 1440.90 g/mol. Its IUPAC name is [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 90947036
• Molecular Formula: C79H113N11O12S
• Molecular Weight: 1440.90 g/mol
• Exact Mass: 1439.83
• IUPAC Name: [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cccc(NS(=O)(=O)c4cc(C(C)(C)CC(C)(C)C)ccc4C)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(C(C)(C)C)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C48H66N6O7S.C31H47N5O5/c1-29-24-34(46(6,7)8)39(35(25-29)47(9,10)11)60-43(55)37-38(49-14)42(61-44(56)53-20-22-59-23-21-53)54-41(37)50-40(51-54)31-16-15-17-33(26-31)52-62(57,58)36-27-32(19-18-30(36)2)48(12,13)28-45(3,4)5;1-18-16-19(29(2,3)4)23(20(17-18)30(5,6)7)40-26(37)21-22(32-11)25(41-28(38)35-12-14-39-15-13-35)36-24(21)33-27(34-36)31(8,9)10/h15-19,26-27,29,34-35,39,52H,20-25,28H2,1-13H3,(H,50,51);18-20,23H,12-17H2,1-10H3,(H,33,34)
• InChIKey: OYKRWXNEZRYPCO-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 251.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.90
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 90947036) is [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cccc(NS(=O)(=O)c4cc(C(C)(C)CC(C)(C)C)ccc4C)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(C(C)(C)C)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is OYKRWXNEZRYPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N6O7S.C31H47N5O5/c1-29-24-34(46(6,7)8)39(35(25-29)47(9,10)11)60-43(55)37-38(49-14)42(61-44(56)53-20-22-59-23-21-53)54-41(37)50-40(51-54)31-16-15-17-33(26-31)52-62(57,58)36-27-32(19-18-30(36)2)48(12,13)28-45(3,4)5;1-18-16-19(29(2,3)4)23(20(17-18)30(5,6)7)40-26(37)21-22(32-11)25(41-28(38)35-12-14-39-15-13-35)36-24(21)33-27(34-36)31(8,9)10/h15-19,26-27,29,34-35,39,52H,20-25,28H2,1-13H3,(H,50,51);18-20,23H,12-17H2,1-10H3,(H,33,34).

What are the key properties of [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 1440.90 g/mol, XLogP of 17.44, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 90947036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).