(2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate

C36H54N4O6 — CID 135979253

IUPAC(2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate
SMILESCC(=O)Nc1[nH]c(C(C)=C2N/C(=N/CC=O)C(COOC3C(C)CC(C)CC3C)=C2C)c(C)c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C36H54N4O6/c1-18-13-20(3)32(21(4)14-18)45-36(43)29-25(8)31(40-35(29)38-27(10)42)26(9)30-24(7)28(34(39-30)37-11-12-41)17-44-46-33-22(5)15-19(2)16-23(33)6/h12,18-23,32-33,40H,11,13-17H2,1-10H3,(H,37,39)(H,38,42)
InChIKeyFXFGEIYYOSBTIF-UHFFFAOYSA-N
MW638.85 g/mol
LogP6.78
Rot. Bonds10

About (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate

(2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate (PubChem CID 135979253) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate
PubChem CID135979253
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate
SMILESCC(=O)Nc1[nH]c(C(C)=C2N/C(=N/CC=O)C(COOC3C(C)CC(C)CC3C)=C2C)c(C)c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C36H54N4O6/c1-18-13-20(3)32(21(4)14-18)45-36(43)29-25(8)31(40-35(29)38-27(10)42)26(9)30-24(7)28(34(39-30)37-11-12-41)17-44-46-33-22(5)15-19(2)16-23(33)6/h12,18-23,32-33,40H,11,13-17H2,1-10H3,(H,37,39)(H,38,42)
InChIKeyFXFGEIYYOSBTIF-UHFFFAOYSA-N
XLogP6.78
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate (CID 135979253) is (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate is CC(=O)Nc1[nH]c(C(C)=C2N/C(=N/CC=O)C(COOC3C(C)CC(C)CC3C)=C2C)c(C)c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FXFGEIYYOSBTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-18-13-20(3)32(21(4)14-18)45-36(43)29-25(8)31(40-35(29)38-27(10)42)26(9)30-24(7)28(34(39-30)37-11-12-41)17-44-46-33-22(5)15-19(2)16-23(33)6/h12,18-23,32-33,40H,11,13-17H2,1-10H3,(H,37,39)(H,38,42).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 638.85 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-acetamido-4-methyl-5-[1-[3-methyl-5-(2-oxoethylimino)-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]ethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135979253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).