(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate

C46H77N5O4 — CID 137098257

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate
SMILESCCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=N1
InChIInChI=1S/C46H77N5O4/c1-16-20-22-30(18-3)41(52)50-40-37(43(54)55-39-32(45(10,11)12)24-29(9)25-33(39)46(13,14)15)36(27(5)6)34(47-40)26-35-38(28(7)8)49-44(48-35)51-42(53)31(19-4)23-21-17-2/h26-33,39,47H,16-25H2,1-15H3,(H,50,52)(H,48,51,53)
InChIKeyLIKPNJMJIRFNGP-UHFFFAOYSA-N
MW764.15 g/mol
LogP11.71
Rot. Bonds16

About (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate (PubChem CID 137098257) has the molecular formula C46H77N5O4 and a molecular weight of 764.15 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate
PubChem CID137098257
Molecular FormulaC46H77N5O4
Molecular Weight764.15 g/mol
Exact Mass763.60
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate
SMILESCCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=N1
InChIInChI=1S/C46H77N5O4/c1-16-20-22-30(18-3)41(52)50-40-37(43(54)55-39-32(45(10,11)12)24-29(9)25-33(39)46(13,14)15)36(27(5)6)34(47-40)26-35-38(28(7)8)49-44(48-35)51-42(53)31(19-4)23-21-17-2/h26-33,39,47H,16-25H2,1-15H3,(H,50,52)(H,48,51,53)
InChIKeyLIKPNJMJIRFNGP-UHFFFAOYSA-N
XLogP11.71
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.15
LogP ≤ 511.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate (CID 137098257) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate is CCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=N1.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate?
The InChIKey is LIKPNJMJIRFNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H77N5O4/c1-16-20-22-30(18-3)41(52)50-40-37(43(54)55-39-32(45(10,11)12)24-29(9)25-33(39)46(13,14)15)36(27(5)6)34(47-40)26-35-38(28(7)8)49-44(48-35)51-42(53)31(19-4)23-21-17-2/h26-33,39,47H,16-25H2,1-15H3,(H,50,52)(H,48,51,53).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate has a molecular weight of 764.15 g/mol, XLogP of 11.71, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(2-ethylhexanoylamino)-5-[[2-(2-ethylhexanoylamino)-5-propan-2-ylimidazol-4-ylidene]methyl]-4-propan-2-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 137098257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).