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

C33H34Cl2N4O6 — CID 4152266

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

methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 4152266) has the molecular formula C33H34Cl2N4O6 and a molecular weight of 653.56 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• PubChem CID: 4152266
• Molecular Formula: C33H34Cl2N4O6
• Molecular Weight: 653.56 g/mol
• Exact Mass: 652.19
• IUPAC Name: methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H34Cl2N4O6/c1-43-31(41)27(15-21-5-3-2-4-6-21)38-33(42)36-17-22-7-13-25(14-8-22)32-44-26(18-39-20-37-29(34)30(39)35)16-28(45-32)24-11-9-23(19-40)10-12-24/h2-14,20,26-28,32,40H,15-19H2,1H3,(H2,36,38,42)
• InChIKey: DEZOWLIFTHBGFG-UHFFFAOYSA-N
• XLogP: 5.51
• 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	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 4152266) is methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

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

The canonical SMILES for methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is DEZOWLIFTHBGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N4O6/c1-43-31(41)27(15-21-5-3-2-4-6-21)38-33(42)36-17-22-7-13-25(14-8-22)32-44-26(18-39-20-37-29(34)30(39)35)16-28(45-32)24-11-9-23(19-40)10-12-24/h2-14,20,26-28,32,40H,15-19H2,1H3,(H2,36,38,42).

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

methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 653.56 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 4152266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).