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

C34H35Cl2N3O6 — CID 4283642

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

5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 4283642) has the molecular formula C34H35Cl2N3O6 and a molecular weight of 652.58 g/mol. Its IUPAC name is 5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 4283642
• Molecular Formula: C34H35Cl2N3O6
• Molecular Weight: 652.58 g/mol
• Exact Mass: 651.19
• IUPAC Name: 5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: CC1C(Cn2cnc(Cl)c2Cl)OC(c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C34H35Cl2N3O6/c1-21-28(18-39-20-38-32(35)33(39)36)44-34(45-31(21)24-13-11-22(19-40)12-14-24)27-8-3-7-26(16-27)25-6-2-5-23(15-25)17-37-29(41)9-4-10-30(42)43/h2-3,5-8,11-16,20-21,28,31,34,40H,4,9-10,17-19H2,1H3,(H,37,41)(H,42,43)
• InChIKey: WQZORDFAUZVNFW-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.58
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 4283642) is 5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is CC1C(Cn2cnc(Cl)c2Cl)OC(c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is WQZORDFAUZVNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O6/c1-21-28(18-39-20-38-32(35)33(39)36)44-34(45-31(21)24-13-11-22(19-40)12-14-24)27-8-3-7-26(16-27)25-6-2-5-23(15-25)17-37-29(41)9-4-10-30(42)43/h2-3,5-8,11-16,20-21,28,31,34,40H,4,9-10,17-19H2,1H3,(H,37,41)(H,42,43).

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

5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 652.58 g/mol, XLogP of 6.71, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 4283642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).