(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C45H56N6O10 — CID 20603048

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC(C)C(=O)OC)c(NC(=O)CC(=O)OCC)c3)[nH]n2c1OC(=O)N(C)c1ccccc1
InChIInChI=1S/C45H56N6O10/c1-13-58-34(53)24-33(52)47-31-23-27(19-20-32(31)59-26(3)41(54)57-12)38-48-39-35(42(55)60-37-29(44(4,5)6)21-25(2)22-30(37)45(7,8)9)36(46-10)40(51(39)49-38)61-43(56)50(11)28-17-15-14-16-18-28/h14-20,23,25-26,29-30,37H,13,21-22,24H2,1-9,11-12H3,(H,47,52)(H,48,49)
InChIKeyWFEDRACKEVYVIV-UHFFFAOYSA-N
MW840.97 g/mol
LogP8.63
Rot. Bonds12

About (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603048) has the molecular formula C45H56N6O10 and a molecular weight of 840.97 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603048
Molecular FormulaC45H56N6O10
Molecular Weight840.97 g/mol
Exact Mass840.41
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC(C)C(=O)OC)c(NC(=O)CC(=O)OCC)c3)[nH]n2c1OC(=O)N(C)c1ccccc1
InChIInChI=1S/C45H56N6O10/c1-13-58-34(53)24-33(52)47-31-23-27(19-20-32(31)59-26(3)41(54)57-12)38-48-39-35(42(55)60-37-29(44(4,5)6)21-25(2)22-30(37)45(7,8)9)36(46-10)40(51(39)49-38)61-43(56)50(11)28-17-15-14-16-18-28/h14-20,23,25-26,29-30,37H,13,21-22,24H2,1-9,11-12H3,(H,47,52)(H,48,49)
InChIKeyWFEDRACKEVYVIV-UHFFFAOYSA-N
XLogP8.63
TPSA184.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.97
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-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
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20707466
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21058965
(2,6-dimethylcyclohexyl) 2-[1-[2-(2,4-dimethylphenoxy)butanoylamino]propan-2-yl]-6-isocyano-5-(naphthalene-2-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18339596
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18731237
[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-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
[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

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603048) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC(C)C(=O)OC)c(NC(=O)CC(=O)OCC)c3)[nH]n2c1OC(=O)N(C)c1ccccc1.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is WFEDRACKEVYVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N6O10/c1-13-58-34(53)24-33(52)47-31-23-27(19-20-32(31)59-26(3)41(54)57-12)38-48-39-35(42(55)60-37-29(44(4,5)6)21-25(2)22-30(37)45(7,8)9)36(46-10)40(51(39)49-38)61-43(56)50(11)28-17-15-14-16-18-28/h14-20,23,25-26,29-30,37H,13,21-22,24H2,1-9,11-12H3,(H,47,52)(H,48,49).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 840.97 g/mol, XLogP of 8.63, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-[(3-ethoxy-3-oxopropanoyl)amino]-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).