(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C60H84N6O9S — CID 20603065

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-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(OCCCS(=O)Oc4ccccc4)c(NC(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C60H84N6O9S/c1-18-28-65(29-19-2)56(69)74-53-48(61-17)47(54(67)72-49-41(57(5,6)7)32-37(3)33-42(49)58(8,9)10)52-63-51(64-66(52)53)39-26-27-46(71-30-23-31-76(70)75-40-24-21-20-22-25-40)45(36-39)62-55(68)73-50-43(59(11,12)13)34-38(4)35-44(50)60(14,15)16/h18-22,24-27,36-38,41-44,49-50H,1-2,23,28-35H2,3-16H3,(H,62,68)(H,63,64)
InChIKeyOPUXHLPXSBJOHZ-UHFFFAOYSA-N
MW1065.43 g/mol
LogP14.52
Rot. Bonds17

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603065) has the molecular formula C60H84N6O9S and a molecular weight of 1065.43 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603065
Molecular FormulaC60H84N6O9S
Molecular Weight1065.43 g/mol
Exact Mass1064.60
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-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(OCCCS(=O)Oc4ccccc4)c(NC(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C60H84N6O9S/c1-18-28-65(29-19-2)56(69)74-53-48(61-17)47(54(67)72-49-41(57(5,6)7)32-37(3)33-42(49)58(8,9)10)52-63-51(64-66(52)53)39-26-27-46(71-30-23-31-76(70)75-40-24-21-20-22-25-40)45(36-39)62-55(68)73-50-43(59(11,12)13)34-38(4)35-44(50)60(14,15)16/h18-22,24-27,36-38,41-44,49-50H,1-2,23,28-35H2,3-16H3,(H,62,68)(H,63,64)
InChIKeyOPUXHLPXSBJOHZ-UHFFFAOYSA-N
XLogP14.52
TPSA167.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.43
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-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 (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603065) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-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(OCCCS(=O)Oc4ccccc4)c(NC(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is OPUXHLPXSBJOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H84N6O9S/c1-18-28-65(29-19-2)56(69)74-53-48(61-17)47(54(67)72-49-41(57(5,6)7)32-37(3)33-42(49)58(8,9)10)52-63-51(64-66(52)53)39-26-27-46(71-30-23-31-76(70)75-40-24-21-20-22-25-40)45(36-39)62-55(68)73-50-43(59(11,12)13)34-38(4)35-44(50)60(14,15)16/h18-22,24-27,36-38,41-44,49-50H,1-2,23,28-35H2,3-16H3,(H,62,68)(H,63,64).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1065.43 g/mol, XLogP of 14.52, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonylamino]-4-(3-phenoxysulfinylpropoxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).