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

C32H32Cl2N4O6 — CID 5058199

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

methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 5058199) has the molecular formula C32H32Cl2N4O6 and a molecular weight of 639.54 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]carbamoylamino]-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]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 5058199
• Molecular Formula: C32H32Cl2N4O6
• Molecular Weight: 639.54 g/mol
• Exact Mass: 638.17
• IUPAC Name: methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H32Cl2N4O6/c1-42-30(40)26(15-20-5-3-2-4-6-20)37-32(41)36-24-13-11-23(12-14-24)31-43-25(17-38-19-35-28(33)29(38)34)16-27(44-31)22-9-7-21(18-39)8-10-22/h2-14,19,25-27,31,39H,15-18H2,1H3,(H2,36,37,41)
• InChIKey: AIDOTNQGKOCZPA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.54
LogP ≤ 5	5.83
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]carbamoylamino]-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]carbamoylamino]-3-phenylpropanoate (CID 5058199) is methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-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]carbamoylamino]-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]carbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(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]carbamoylamino]-3-phenylpropanoate?

The InChIKey is AIDOTNQGKOCZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O6/c1-42-30(40)26(15-20-5-3-2-4-6-20)37-32(41)36-24-13-11-23(12-14-24)31-43-25(17-38-19-35-28(33)29(38)34)16-27(44-31)22-9-7-21(18-39)8-10-22/h2-14,19,25-27,31,39H,15-18H2,1H3,(H2,36,37,41).

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]carbamoylamino]-3-phenylpropanoate?

methyl 2-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 639.54 g/mol, XLogP of 5.83, 10 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]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 5058199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).