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

C35H64N8O5 — CID 19090258

IUPAC4-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC(Nc1nc(NC(=O)CCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C35H64N8O5/c1-13-15-25(23-19-32(3,4)42(47-11)33(5,6)20-23)36-29-39-30(41-31(40-29)38-27(44)17-18-28(45)46)37-26(16-14-2)24-21-34(7,8)43(48-12)35(9,10)22-24/h23-26H,13-22H2,1-12H3,(H,45,46)(H3,36,37,38,39,40,41,44)
InChIKeyYAJZYUCAGLUYDC-UHFFFAOYSA-N
MW676.95 g/mol
LogP6.50
Rot. Bonds16

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

4-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19090258) has the molecular formula C35H64N8O5 and a molecular weight of 676.95 g/mol. Its IUPAC name is 4-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
PubChem CID19090258
Molecular FormulaC35H64N8O5
Molecular Weight676.95 g/mol
Exact Mass676.50
IUPAC Name4-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC(Nc1nc(NC(=O)CCC(=O)O)nc(NC(CCC)C2CC(C)(C)N(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C35H64N8O5/c1-13-15-25(23-19-32(3,4)42(47-11)33(5,6)20-23)36-29-39-30(41-31(40-29)38-27(44)17-18-28(45)46)37-26(16-14-2)24-21-34(7,8)43(48-12)35(9,10)22-24/h23-26H,13-22H2,1-12H3,(H,45,46)(H3,36,37,38,39,40,41,44)
InChIKeyYAJZYUCAGLUYDC-UHFFFAOYSA-N
XLogP6.50
TPSA154.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[1-(1-methoxy-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-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid (CID 19090258) is 4-[[4,6-bis[1-(1-methoxy-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-methoxy-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-methoxy-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(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1.
What is the InChIKey of 4-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YAJZYUCAGLUYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N8O5/c1-13-15-25(23-19-32(3,4)42(47-11)33(5,6)20-23)36-29-39-30(41-31(40-29)38-27(44)17-18-28(45)46)37-26(16-14-2)24-21-34(7,8)43(48-12)35(9,10)22-24/h23-26H,13-22H2,1-12H3,(H,45,46)(H3,36,37,38,39,40,41,44).
What are the key properties of 4-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
4-[[4,6-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 676.95 g/mol, XLogP of 6.50, 16 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-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19090258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).