2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid

C75H97N7O14 — CID 170143424

About 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 170143424) has the molecular formula C75H97N7O14 and a molecular weight of 1320.64 g/mol. Its IUPAC name is 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 170143424
• Molecular Formula: C75H97N7O14
• Molecular Weight: 1320.64 g/mol
• Exact Mass: 1319.71
• IUPAC Name: 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: CCCCCC(CCC)C(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(C1CC(C)(C)CC(C)(Cn3c(=O)n(CC4(C)CC(N5C(=O)c6ccc(C(=O)O)cc6C5=O)CC(C)(C)C4)c(=O)n(CC4(C)CC(C(C)(C)N5C(=O)c6ccc(C(=O)O)cc6C5=O)CC(C)(C)C4)c3=O)C1)C2=O
• InChI: InChI=1S/C75H97N7O14/c1-16-18-19-21-46(20-17-2)71(9,10)76-56(83)43-22-25-50-53(28-43)59(86)80(57(50)84)48-33-69(5,6)38-74(14,35-48)41-78-65(94)77(40-73(13)32-47(31-68(3,4)37-73)72(11,12)82-61(88)52-27-24-45(64(92)93)30-55(52)62(82)89)66(95)79(67(78)96)42-75(15)36-49(34-70(7,8)39-75)81-58(85)51-26-23-44(63(90)91)29-54(51)60(81)87/h22-30,46-49H,16-21,31-42H2,1-15H3,(H,76,83)(H,90,91)(H,92,93)
• InChIKey: KUCAOUWSTJKVOQ-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 281.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.64
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 170143424) is 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid is CCCCCC(CCC)C(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(C1CC(C)(C)CC(C)(Cn3c(=O)n(CC4(C)CC(N5C(=O)c6ccc(C(=O)O)cc6C5=O)CC(C)(C)C4)c(=O)n(CC4(C)CC(C(C)(C)N5C(=O)c6ccc(C(=O)O)cc6C5=O)CC(C)(C)C4)c3=O)C1)C2=O.

What is the InChIKey of 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is KUCAOUWSTJKVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H97N7O14/c1-16-18-19-21-46(20-17-2)71(9,10)76-56(83)43-22-25-50-53(28-43)59(86)80(57(50)84)48-33-69(5,6)38-74(14,35-48)41-78-65(94)77(40-73(13)32-47(31-68(3,4)37-73)72(11,12)82-61(88)52-27-24-45(64(92)93)30-55(52)62(82)89)66(95)79(67(78)96)42-75(15)36-49(34-70(7,8)39-75)81-58(85)51-26-23-44(63(90)91)29-54(51)60(81)87/h22-30,46-49H,16-21,31-42H2,1-15H3,(H,76,83)(H,90,91)(H,92,93).

What are the key properties of 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 1320.64 g/mol, XLogP of 11.74, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[[5-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)propan-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-5-[[1,3,3-trimethyl-5-[5-[(2-methyl-3-propyloctan-2-yl)carbamoyl]-1,3-dioxoisoindol-2-yl]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 170143424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).