2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid

C68H81N7O14 — CID 153308998

About 2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 153308998) has the molecular formula C68H81N7O14 and a molecular weight of 1220.43 g/mol. Its IUPAC name is 2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-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-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 153308998
• Molecular Formula: C68H81N7O14
• Molecular Weight: 1220.43 g/mol
• Exact Mass: 1219.58
• IUPAC Name: 2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: CC1(C)CCCC(NC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)CC(C)(Cn4c(=O)n(CC5(C)CC(N6C(=O)c7ccc(OC=O)cc7C6=O)CC(C)(C)C5)c(=O)n(CC5(C)CC(N6C(=O)c7ccc(C(=O)O)cc7C6=O)CC(C)(C)C5)c4=O)C2)C3=O)C1
• InChI: InChI=1S/C68H81N7O14/c1-62(2)20-12-13-40(24-62)69-51(77)38-14-17-45-48(21-38)55(81)73(52(45)78)41-25-63(3,4)31-66(9,28-41)34-70-59(86)71(35-67(10)29-42(26-64(5,6)32-67)74-53(79)46-18-15-39(58(84)85)22-49(46)56(74)82)61(88)72(60(70)87)36-68(11)30-43(27-65(7,8)33-68)75-54(80)47-19-16-44(89-37-76)23-50(47)57(75)83/h14-19,21-23,37,40-43H,12-13,20,24-36H2,1-11H3,(H,69,77)(H,84,85)
• InChIKey: OBTAXRRGDDHBNM-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 270.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.43
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-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-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 153308998) is 2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-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-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-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-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid is CC1(C)CCCC(NC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)CC(C)(Cn4c(=O)n(CC5(C)CC(N6C(=O)c7ccc(OC=O)cc7C6=O)CC(C)(C)C5)c(=O)n(CC5(C)CC(N6C(=O)c7ccc(C(=O)O)cc7C6=O)CC(C)(C)C5)c4=O)C2)C3=O)C1.

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

The InChIKey is OBTAXRRGDDHBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H81N7O14/c1-62(2)20-12-13-40(24-62)69-51(77)38-14-17-45-48(21-38)55(81)73(52(45)78)41-25-63(3,4)31-66(9,28-41)34-70-59(86)71(35-67(10)29-42(26-64(5,6)32-67)74-53(79)46-18-15-39(58(84)85)22-49(46)56(74)82)61(88)72(60(70)87)36-68(11)30-43(27-65(7,8)33-68)75-54(80)47-19-16-44(89-37-76)23-50(47)57(75)83/h14-19,21-23,37,40-43H,12-13,20,24-36H2,1-11H3,(H,69,77)(H,84,85).

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

2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 1220.43 g/mol, XLogP of 8.75, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 153308998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).