[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

C42H46N6O6S — CID 20603028

IUPAC[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
SMILES[C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(CC)CC2C(C)(C)C)c2nc(-c3ccc(Sc4ccccc4)c(NC(=O)CO)c3)[nH]n2c1OC(=O)n1cccc1
InChIInChI=1S/C42H46N6O6S/c1-8-26-21-28(20-25(2)3)36(30(22-26)42(4,5)6)53-40(51)34-35(43-7)39(54-41(52)47-18-12-13-19-47)48-38(34)45-37(46-48)27-16-17-32(31(23-27)44-33(50)24-49)55-29-14-10-9-11-15-29/h9-20,23,26,28,30,36,49H,8,21-22,24H2,1-6H3,(H,44,50)(H,45,46)
InChIKeyWTGJMQAPXJGOSD-UHFFFAOYSA-N
MW762.93 g/mol
LogP9.40
Rot. Bonds10

About [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

[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 (PubChem CID 20603028) has the molecular formula C42H46N6O6S and a molecular weight of 762.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID20603028
Molecular FormulaC42H46N6O6S
Molecular Weight762.93 g/mol
Exact Mass762.32
IUPAC Name[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
SMILES[C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(CC)CC2C(C)(C)C)c2nc(-c3ccc(Sc4ccccc4)c(NC(=O)CO)c3)[nH]n2c1OC(=O)n1cccc1
InChIInChI=1S/C42H46N6O6S/c1-8-26-21-28(20-25(2)3)36(30(22-26)42(4,5)6)53-40(51)34-35(43-7)39(54-41(52)47-18-12-13-19-47)48-38(34)45-37(46-48)27-16-17-32(31(23-27)44-33(50)24-49)55-29-14-10-9-11-15-29/h9-20,23,26,28,30,36,49H,8,21-22,24H2,1-6H3,(H,44,50)(H,45,46)
InChIKeyWTGJMQAPXJGOSD-UHFFFAOYSA-N
XLogP9.40
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.93
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(CC)CC2C(C)(C)C)c2nc(-c3ccc(Sc4ccccc4)c(NC(=O)CO)c3)[nH]n2c1OC(=O)n1cccc1.
What is the InChIKey of [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?
The InChIKey is WTGJMQAPXJGOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O6S/c1-8-26-21-28(20-25(2)3)36(30(22-26)42(4,5)6)53-40(51)34-35(43-7)39(54-41(52)47-18-12-13-19-47)48-38(34)45-37(46-48)27-16-17-32(31(23-27)44-33(50)24-49)55-29-14-10-9-11-15-29/h9-20,23,26,28,30,36,49H,8,21-22,24H2,1-6H3,(H,44,50)(H,45,46).
What are the key properties of [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?
[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 has a molecular weight of 762.93 g/mol, XLogP of 9.40, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 20603028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).