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

C35H42N2O6 — CID 4152924

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

5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 4152924) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 4152924
• Molecular Formula: C35H42N2O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.30
• IUPAC Name: 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: C=CCN(C)CC1OC(c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C35H42N2O6/c1-4-18-37(3)22-31-24(2)34(27-16-14-25(23-38)15-17-27)43-35(42-31)30-11-6-10-29(20-30)28-9-5-8-26(19-28)21-36-32(39)12-7-13-33(40)41/h4-6,8-11,14-17,19-20,24,31,34-35,38H,1,7,12-13,18,21-23H2,2-3H3,(H,36,39)(H,40,41)
• InChIKey: ZUSWPGGVCLFDLJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 4152924) is 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is C=CCN(C)CC1OC(c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)OC(c2ccc(CO)cc2)C1C.

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

The InChIKey is ZUSWPGGVCLFDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-4-18-37(3)22-31-24(2)34(27-16-14-25(23-38)15-17-27)43-35(42-31)30-11-6-10-29(20-30)28-9-5-8-26(19-28)21-36-32(39)12-7-13-33(40)41/h4-6,8-11,14-17,19-20,24,31,34-35,38H,1,7,12-13,18,21-23H2,2-3H3,(H,36,39)(H,40,41).

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

5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 586.73 g/mol, XLogP of 5.63, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 4152924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).