5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C33H40N2O6 — CID 5177457

About 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 5177457) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 5177457
• Molecular Formula: C33H40N2O6
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.29
• IUPAC Name: 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: CC1C(CN(C)C(C)c2ccccc2)OC(c2cccc(NC(=O)CCCC(=O)O)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C33H40N2O6/c1-22-29(20-35(3)23(2)25-9-5-4-6-10-25)40-33(41-32(22)26-17-15-24(21-36)16-18-26)27-11-7-12-28(19-27)34-30(37)13-8-14-31(38)39/h4-7,9-12,15-19,22-23,29,32-33,36H,8,13-14,20-21H2,1-3H3,(H,34,37)(H,38,39)
• InChIKey: KFDXWNDSVXUMGQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 5177457) is 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is CC1C(CN(C)C(C)c2ccccc2)OC(c2cccc(NC(=O)CCCC(=O)O)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is KFDXWNDSVXUMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-22-29(20-35(3)23(2)25-9-5-4-6-10-25)40-33(41-32(22)26-17-15-24(21-36)16-18-26)27-11-7-12-28(19-27)34-30(37)13-8-14-31(38)39/h4-7,9-12,15-19,22-23,29,32-33,36H,8,13-14,20-21H2,1-3H3,(H,34,37)(H,38,39).

What are the key properties of 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 560.69 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 5177457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).