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

C35H52N4O6 — CID 59480191

IUPAC(2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCC(=O)NC1=N/C(=C\c2[nH]c(NC(C)=O)c(C(=O)OC3C(C)CC(C)CC3C)c2C)C(C)=C1COOC1C(C)CC(C)CC1C
InChIInChI=1S/C35H52N4O6/c1-17-11-19(3)31(20(4)12-17)44-35(42)30-24(8)29(39-34(30)37-26(10)41)15-28-23(7)27(33(38-28)36-25(9)40)16-43-45-32-21(5)13-18(2)14-22(32)6/h15,17-22,31-32,39H,11-14,16H2,1-10H3,(H,37,41)(H,36,38,40)/b28-15-
InChIKeyFDMKYRCSGJUHNA-MBTHVWNTSA-N
MW624.82 g/mol
LogP6.73
Rot. Bonds8

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

(2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 59480191) has the molecular formula C35H52N4O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID59480191
Molecular FormulaC35H52N4O6
Molecular Weight624.82 g/mol
Exact Mass624.39
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCC(=O)NC1=N/C(=C\c2[nH]c(NC(C)=O)c(C(=O)OC3C(C)CC(C)CC3C)c2C)C(C)=C1COOC1C(C)CC(C)CC1C
InChIInChI=1S/C35H52N4O6/c1-17-11-19(3)31(20(4)12-17)44-35(42)30-24(8)29(39-34(30)37-26(10)41)15-28-23(7)27(33(38-28)36-25(9)40)16-43-45-32-21(5)13-18(2)14-22(32)6/h15,17-22,31-32,39H,11-14,16H2,1-10H3,(H,37,41)(H,36,38,40)/b28-15-
InChIKeyFDMKYRCSGJUHNA-MBTHVWNTSA-N
XLogP6.73
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 59480191) is (2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate is CC(=O)NC1=N/C(=C\c2[nH]c(NC(C)=O)c(C(=O)OC3C(C)CC(C)CC3C)c2C)C(C)=C1COOC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is FDMKYRCSGJUHNA-MBTHVWNTSA-N. The full InChI is InChI=1S/C35H52N4O6/c1-17-11-19(3)31(20(4)12-17)44-35(42)30-24(8)29(39-34(30)37-26(10)41)15-28-23(7)27(33(38-28)36-25(9)40)16-43-45-32-21(5)13-18(2)14-22(32)6/h15,17-22,31-32,39H,11-14,16H2,1-10H3,(H,37,41)(H,36,38,40)/b28-15-.
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-acetamido-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 624.82 g/mol, XLogP of 6.73, 8 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-5-[(Z)-[5-acetamido-3-methyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 59480191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).