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

C46H67N3O6 — CID 3314717

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

methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 3314717) has the molecular formula C46H67N3O6 and a molecular weight of 758.06 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 3314717
• Molecular Formula: C46H67N3O6
• Molecular Weight: 758.06 g/mol
• Exact Mass: 757.50
• IUPAC Name: methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: CCCCCCCCN(CCCCCCCC)CC1OC(c2ccc(NC(=O)NC(Cc3ccccc3)C(=O)OC)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C46H67N3O6/c1-5-7-9-11-13-18-30-49(31-19-14-12-10-8-6-2)33-42-35(3)43(38-24-22-37(34-50)23-25-38)55-45(54-42)39-26-28-40(29-27-39)47-46(52)48-41(44(51)53-4)32-36-20-16-15-17-21-36/h15-17,20-29,35,41-43,45,50H,5-14,18-19,30-34H2,1-4H3,(H2,47,48,52)
• InChIKey: MSZQELMNZYUEHU-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.06
LogP ≤ 5	9.90
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-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 3314717) is methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

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

The canonical SMILES for methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is CCCCCCCCN(CCCCCCCC)CC1OC(c2ccc(NC(=O)NC(Cc3ccccc3)C(=O)OC)cc2)OC(c2ccc(CO)cc2)C1C.

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

The InChIKey is MSZQELMNZYUEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67N3O6/c1-5-7-9-11-13-18-30-49(31-19-14-12-10-8-6-2)33-42-35(3)43(38-24-22-37(34-50)23-25-38)55-45(54-42)39-26-28-40(29-27-39)47-46(52)48-41(44(51)53-4)32-36-20-16-15-17-21-36/h15-17,20-29,35,41-43,45,50H,5-14,18-19,30-34H2,1-4H3,(H2,47,48,52).

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

methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 758.06 g/mol, XLogP of 9.90, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 3314717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).