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

C53H73N3O6 — CID 3542960

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

methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 3542960) has the molecular formula C53H73N3O6 and a molecular weight of 848.18 g/mol. Its IUPAC name is methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• PubChem CID: 3542960
• Molecular Formula: C53H73N3O6
• Molecular Weight: 848.18 g/mol
• Exact Mass: 847.55
• IUPAC Name: methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• SMILES: CCCCCCCCN(CCCCCCCC)CC1OC(c2ccc(-c3cccc(CNC(=O)NC(Cc4ccccc4)C(=O)OC)c3)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C53H73N3O6/c1-5-7-9-11-13-18-33-56(34-19-14-12-10-8-6-2)38-49-40(3)50(45-27-25-42(39-57)26-28-45)62-52(61-49)46-31-29-44(30-32-46)47-24-20-23-43(35-47)37-54-53(59)55-48(51(58)60-4)36-41-21-16-15-17-22-41/h15-17,20-32,35,40,48-50,52,57H,5-14,18-19,33-34,36-39H2,1-4H3,(H2,54,55,59)
• InChIKey: HLDLTKRIYOGFEQ-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.18
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 3542960) is methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

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

The canonical SMILES for methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is CCCCCCCCN(CCCCCCCC)CC1OC(c2ccc(-c3cccc(CNC(=O)NC(Cc4ccccc4)C(=O)OC)c3)cc2)OC(c2ccc(CO)cc2)C1C.

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

The InChIKey is HLDLTKRIYOGFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H73N3O6/c1-5-7-9-11-13-18-33-56(34-19-14-12-10-8-6-2)38-49-40(3)50(45-27-25-42(39-57)26-28-45)62-52(61-49)46-31-29-44(30-32-46)47-24-20-23-43(35-47)37-54-53(59)55-48(51(58)60-4)36-41-21-16-15-17-22-41/h15-17,20-32,35,40,48-50,52,57H,5-14,18-19,33-34,36-39H2,1-4H3,(H2,54,55,59).

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

methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 848.18 g/mol, XLogP of 11.24, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 3542960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).