(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C47H49N7O6S — CID 21340141

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H49N7O6S/c1-29-19-20-31(3)39(27-29)60-61(57)51-37-28-34(21-22-38(37)52-23-13-14-24-52)43-49-44-40(46(55)58-42-32(4)25-30(2)26-33(42)5)41(48-6)45(54(44)50-43)59-47(56)53(35-15-9-7-10-16-35)36-17-11-8-12-18-36/h7-12,15-22,27-28,30,32-33,42,51H,13-14,23-26H2,1-5H3,(H,49,50)
InChIKeyGKPQQNVYNIHSQC-UHFFFAOYSA-N
MW840.02 g/mol
LogP10.73
Rot. Bonds11

About (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340141) has the molecular formula C47H49N7O6S and a molecular weight of 840.02 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21340141
Molecular FormulaC47H49N7O6S
Molecular Weight840.02 g/mol
Exact Mass839.35
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H49N7O6S/c1-29-19-20-31(3)39(27-29)60-61(57)51-37-28-34(21-22-38(37)52-23-13-14-24-52)43-49-44-40(46(55)58-42-32(4)25-30(2)26-33(42)5)41(48-6)45(54(44)50-43)59-47(56)53(35-15-9-7-10-16-35)36-17-11-8-12-18-36/h7-12,15-22,27-28,30,32-33,42,51H,13-14,23-26H2,1-5H3,(H,49,50)
InChIKeyGKPQQNVYNIHSQC-UHFFFAOYSA-N
XLogP10.73
TPSA134.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.02
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21340144
1-[2-[(2,5-dimethylphenoxy)methylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid
CID 18341204
(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18341208
(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18341212
(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-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
1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid
CID 20600274
[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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340141) is (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is GKPQQNVYNIHSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N7O6S/c1-29-19-20-31(3)39(27-29)60-61(57)51-37-28-34(21-22-38(37)52-23-13-14-24-52)43-49-44-40(46(55)58-42-32(4)25-30(2)26-33(42)5)41(48-6)45(54(44)50-43)59-47(56)53(35-15-9-7-10-16-35)36-17-11-8-12-18-36/h7-12,15-22,27-28,30,32-33,42,51H,13-14,23-26H2,1-5H3,(H,49,50).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 840.02 g/mol, XLogP of 10.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).