[2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C33H42N6O6S — CID 20603024

IUPAC[2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(SC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C33H42N6O6S/c1-18-15-19(2)26(20(3)16-18)44-30(40)24-25(34-7)29(45-32(42)38-11-13-43-14-12-38)39-28(24)36-27(37-39)21-9-10-23(46-8)22(17-21)35-31(41)33(4,5)6/h9-10,17-20,26H,11-16H2,1-6,8H3,(H,35,41)(H,36,37)
InChIKeyLGSVKFNSWZYILZ-UHFFFAOYSA-N
MW650.80 g/mol
LogP6.65
Rot. Bonds6

About [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20603024) has the molecular formula C33H42N6O6S and a molecular weight of 650.80 g/mol. Its IUPAC name is [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20603024
Molecular FormulaC33H42N6O6S
Molecular Weight650.80 g/mol
Exact Mass650.29
IUPAC Name[2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(SC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C33H42N6O6S/c1-18-15-19(2)26(20(3)16-18)44-30(40)24-25(34-7)29(45-32(42)38-11-13-43-14-12-38)39-28(24)36-27(37-39)21-9-10-23(46-8)22(17-21)35-31(41)33(4,5)6/h9-10,17-20,26H,11-16H2,1-6,8H3,(H,35,41)(H,36,37)
InChIKeyLGSVKFNSWZYILZ-UHFFFAOYSA-N
XLogP6.65
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate with MolForge

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Related Compounds

[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[(1-methylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603056
[2-[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 18739483
(2,4,6-trimethylcyclohexyl) 5-[bis(2-cyanoethyl)carbamoyloxy]-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600177
(2,4,6-trimethylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600179
(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600180
3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid
CID 20600196
[7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603022
[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate
CID 20603025
[2-tert-butyl-4-ethyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-[(2-hydroxyacetyl)amino]-4-phenylsulfanylphenyl]-6-isocyano-5-(pyrrole-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20603028
[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[3-[(1-ethylcyclopropyl)oxymethylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603030
[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603031
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20603032

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20603024) is [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(SC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is LGSVKFNSWZYILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O6S/c1-18-15-19(2)26(20(3)16-18)44-30(40)24-25(34-7)29(45-32(42)38-11-13-43-14-12-38)39-28(24)36-27(37-39)21-9-10-23(46-8)22(17-21)35-31(41)33(4,5)6/h9-10,17-20,26H,11-16H2,1-6,8H3,(H,35,41)(H,36,37).
What are the key properties of [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 650.80 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,2-dimethylpropanoylamino)-4-methylsulfanylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20603024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).