ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C33H34Cl2N4O6 — CID 5177151

About ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 5177151) has the molecular formula C33H34Cl2N4O6 and a molecular weight of 653.56 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 5177151
• Molecular Formula: C33H34Cl2N4O6
• Molecular Weight: 653.56 g/mol
• Exact Mass: 652.19
• IUPAC Name: ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(Cn4cnc(Cl)c4Cl)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C33H34Cl2N4O6/c1-2-43-29(41)17-37-33(42)36-16-22-4-3-5-26(14-22)23-10-12-25(13-11-23)32-44-27(18-39-20-38-30(34)31(39)35)15-28(45-32)24-8-6-21(19-40)7-9-24/h3-14,20,27-28,32,40H,2,15-19H2,1H3,(H2,36,37,42)
• InChIKey: UERRHXKLGYPIDR-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.56
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 5177151) is ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(Cn4cnc(Cl)c4Cl)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is UERRHXKLGYPIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N4O6/c1-2-43-29(41)17-37-33(42)36-16-22-4-3-5-26(14-22)23-10-12-25(13-11-23)32-44-27(18-39-20-38-30(34)31(39)35)15-28(45-32)24-8-6-21(19-40)7-9-24/h3-14,20,27-28,32,40H,2,15-19H2,1H3,(H2,36,37,42).

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

ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 653.56 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 5177151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).