4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid

C37H37N3O6 — CID 5075697

About 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid

4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 5075697) has the molecular formula C37H37N3O6 and a molecular weight of 619.72 g/mol. Its IUPAC name is 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 5075697
• Molecular Formula: C37H37N3O6
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.27
• IUPAC Name: 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: CC1C(Cn2cnc3ccccc32)OC(c2ccc(-c3ccccc3CNC(=O)CCC(=O)O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C37H37N3O6/c1-24-33(21-40-23-39-31-8-4-5-9-32(31)40)45-37(46-36(24)27-12-10-25(22-41)11-13-27)28-16-14-26(15-17-28)30-7-3-2-6-29(30)20-38-34(42)18-19-35(43)44/h2-17,23-24,33,36-37,41H,18-22H2,1H3,(H,38,42)(H,43,44)
• InChIKey: WCAZSJJADPTFIG-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (CID 5075697) is 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is CC1C(Cn2cnc3ccccc32)OC(c2ccc(-c3ccccc3CNC(=O)CCC(=O)O)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

The InChIKey is WCAZSJJADPTFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O6/c1-24-33(21-40-23-39-31-8-4-5-9-32(31)40)45-37(46-36(24)27-12-10-25(22-41)11-13-27)28-16-14-26(15-17-28)30-7-3-2-6-29(30)20-38-34(42)18-19-35(43)44/h2-17,23-24,33,36-37,41H,18-22H2,1H3,(H,38,42)(H,43,44).

What are the key properties of 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid?

4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 619.72 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 5075697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).