(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C55H70N6O8S — CID 21058966

IUPAC(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-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(Cc4ccc(OCCCCCC)cc4)c(C)c(NS(=O)(=O)c4ccc(OCCCCCC)cc4)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C55H70N6O8S/c1-10-14-16-18-30-66-44-22-20-41(21-23-44)34-42-35-43(36-47(40(42)8)59-70(64,65)46-26-24-45(25-27-46)67-31-19-17-15-11-2)51-57-52-48(54(62)68-50-38(6)32-37(5)33-39(50)7)49(56-9)53(61(52)58-51)69-55(63)60(28-12-3)29-13-4/h12-13,20-27,35-39,50,59H,3-4,10-11,14-19,28-34H2,1-2,5-8H3,(H,57,58)
InChIKeyKCTNPKNSNGSLBW-UHFFFAOYSA-N
MW975.27 g/mol
LogP12.90
Rot. Bonds25

About (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-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-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21058966) has the molecular formula C55H70N6O8S and a molecular weight of 975.27 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-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-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21058966
Molecular FormulaC55H70N6O8S
Molecular Weight975.27 g/mol
Exact Mass974.50
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-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(Cc4ccc(OCCCCCC)cc4)c(C)c(NS(=O)(=O)c4ccc(OCCCCCC)cc4)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C55H70N6O8S/c1-10-14-16-18-30-66-44-22-20-41(21-23-44)34-42-35-43(36-47(40(42)8)59-70(64,65)46-26-24-45(25-27-46)67-31-19-17-15-11-2)51-57-52-48(54(62)68-50-38(6)32-37(5)33-39(50)7)49(56-9)53(61(52)58-51)69-55(63)60(28-12-3)29-13-4/h12-13,20-27,35-39,50,59H,3-4,10-11,14-19,28-34H2,1-2,5-8H3,(H,57,58)
InChIKeyKCTNPKNSNGSLBW-UHFFFAOYSA-N
XLogP12.90
TPSA157.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.27
LogP ≤ 512.90
H-Bond Donors ≤ 52
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-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-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-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21058966) is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-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-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-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-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-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(Cc4ccc(OCCCCCC)cc4)c(C)c(NS(=O)(=O)c4ccc(OCCCCCC)cc4)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-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is KCTNPKNSNGSLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70N6O8S/c1-10-14-16-18-30-66-44-22-20-41(21-23-44)34-42-35-43(36-47(40(42)8)59-70(64,65)46-26-24-45(25-27-46)67-31-19-17-15-11-2)51-57-52-48(54(62)68-50-38(6)32-37(5)33-39(50)7)49(56-9)53(61(52)58-51)69-55(63)60(28-12-3)29-13-4/h12-13,20-27,35-39,50,59H,3-4,10-11,14-19,28-34H2,1-2,5-8H3,(H,57,58).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-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-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 975.27 g/mol, XLogP of 12.90, 25 rotatable bonds, 2 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-[(4-hexoxyphenyl)methyl]-5-[(4-hexoxyphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21058966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).