4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid

C45H80N8O5 — CID 19090200

About 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid

4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19090200) has the molecular formula C45H80N8O5 and a molecular weight of 813.19 g/mol. Its IUPAC name is 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 19090200
• Molecular Formula: C45H80N8O5
• Molecular Weight: 813.19 g/mol
• Exact Mass: 812.63
• IUPAC Name: 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCC(Nc1nc(NC(=O)CCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
• InChI: InChI=1S/C45H80N8O5/c1-11-19-35(31-27-42(3,4)52(43(5,6)28-31)57-33-21-15-13-16-22-33)46-39-49-40(51-41(50-39)48-37(54)25-26-38(55)56)47-36(20-12-2)32-29-44(7,8)53(45(9,10)30-32)58-34-23-17-14-18-24-34/h31-36H,11-30H2,1-10H3,(H,55,56)(H3,46,47,48,49,50,51,54)
• InChIKey: VRLIAIVDGWPWGF-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 154.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.19
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid (CID 19090200) is 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid is CCCC(Nc1nc(NC(=O)CCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.

What is the InChIKey of 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is VRLIAIVDGWPWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N8O5/c1-11-19-35(31-27-42(3,4)52(43(5,6)28-31)57-33-21-15-13-16-22-33)46-39-49-40(51-41(50-39)48-37(54)25-26-38(55)56)47-36(20-12-2)32-29-44(7,8)53(45(9,10)30-32)58-34-23-17-14-18-24-34/h31-36H,11-30H2,1-10H3,(H,55,56)(H3,46,47,48,49,50,51,54).

What are the key properties of 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?

4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 813.19 g/mol, XLogP of 9.90, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19090200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).