(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C51H65N7O8S2 — CID 20707471

IUPAC(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-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(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)cc(NS(=O)(=O)c4cccc5ccccc45)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C51H65N7O8S2/c1-8-11-12-13-14-15-16-17-18-21-29-67(61,62)55-40-32-39(33-41(34-40)56-68(63,64)43-26-22-24-38-23-19-20-25-42(38)43)47-53-48-44(50(59)65-46-36(5)30-35(4)31-37(46)6)45(52-7)49(58(48)54-47)66-51(60)57(27-9-2)28-10-3/h9-10,19-20,22-26,32-37,46,55-56H,2-3,8,11-18,21,27-31H2,1,4-6H3,(H,53,54)
InChIKeyPRADCGTVMYTXOI-UHFFFAOYSA-N
MW968.26 g/mol
LogP11.90
Rot. Bonds24

About (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20707471) has the molecular formula C51H65N7O8S2 and a molecular weight of 968.26 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20707471
Molecular FormulaC51H65N7O8S2
Molecular Weight968.26 g/mol
Exact Mass967.43
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-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(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)cc(NS(=O)(=O)c4cccc5ccccc45)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C51H65N7O8S2/c1-8-11-12-13-14-15-16-17-18-21-29-67(61,62)55-40-32-39(33-41(34-40)56-68(63,64)43-26-22-24-38-23-19-20-25-42(38)43)47-53-48-44(50(59)65-46-36(5)30-35(4)31-37(46)6)45(52-7)49(58(48)54-47)66-51(60)57(27-9-2)28-10-3/h9-10,19-20,22-26,32-37,46,55-56H,2-3,8,11-18,21,27-31H2,1,4-6H3,(H,53,54)
InChIKeyPRADCGTVMYTXOI-UHFFFAOYSA-N
XLogP11.90
TPSA185.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.26
LogP ≤ 511.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20707471) is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-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(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)cc(NS(=O)(=O)c4cccc5ccccc45)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is PRADCGTVMYTXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N7O8S2/c1-8-11-12-13-14-15-16-17-18-21-29-67(61,62)55-40-32-39(33-41(34-40)56-68(63,64)43-26-22-24-38-23-19-20-25-42(38)43)47-53-48-44(50(59)65-46-36(5)30-35(4)31-37(46)6)45(52-7)49(58(48)54-47)66-51(60)57(27-9-2)28-10-3/h9-10,19-20,22-26,32-37,46,55-56H,2-3,8,11-18,21,27-31H2,1,4-6H3,(H,53,54).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 968.26 g/mol, XLogP of 11.90, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20707471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).