[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

C48H66N6O7S — CID 22964915

IUPAC[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
InChIInChI=1S/C48H66N6O7S/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/h15-19,26-27,29,34-35,39,52H,20-25,28H2,1-13H3,(H,50,51)
InChIKeyUMXDLOXSLJBMEI-UHFFFAOYSA-N
MW871.16 g/mol
LogP10.81
Rot. Bonds9

About [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

[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 22964915) has the molecular formula C48H66N6O7S and a molecular weight of 871.16 g/mol. Its IUPAC name is [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[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 CID22964915
Molecular FormulaC48H66N6O7S
Molecular Weight871.16 g/mol
Exact Mass870.47
IUPAC Name[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
InChIInChI=1S/C48H66N6O7S/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/h15-19,26-27,29,34-35,39,52H,20-25,28H2,1-13H3,(H,50,51)
InChIKeyUMXDLOXSLJBMEI-UHFFFAOYSA-N
XLogP10.81
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.16
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 20603056
CID 20603056
CID 18739483
CID 18739483
CID 20600177
CID 20600177
CID 20600180
CID 20600180
CID 20603022
CID 20603022
CID 20603024
CID 20603024
CID 20603025
CID 20603025
CID 20603030
CID 20603030
CID 20603031
CID 20603031
CID 20603032
CID 20603032
CID 20603033
CID 20603033
CID 20603035
CID 20603035

Frequently Asked Questions

What is the IUPAC name of [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 [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 22964915) is [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 [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 [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.
What is the InChIKey of [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 UMXDLOXSLJBMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N6O7S/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/h15-19,26-27,29,34-35,39,52H,20-25,28H2,1-13H3,(H,50,51).
What are the key properties of [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?
[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 871.16 g/mol, XLogP of 10.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 22964915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).