ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C39H61N3O6 — CID 6698307

About ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 6698307) has the molecular formula C39H61N3O6 and a molecular weight of 667.93 g/mol. Its IUPAC name is ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 6698307
• Molecular Formula: C39H61N3O6
• Molecular Weight: 667.93 g/mol
• Exact Mass: 667.46
• IUPAC Name: ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)NCC(=O)OCC)c2)O1
• InChI: InChI=1S/C39H61N3O6/c1-4-7-9-11-13-15-24-42(25-16-14-12-10-8-5-2)29-35-27-36(32-22-20-31(30-43)21-23-32)48-38(47-35)33-18-17-19-34(26-33)41-39(45)40-28-37(44)46-6-3/h17-23,26,35-36,38,43H,4-16,24-25,27-30H2,1-3H3,(H2,40,41,45)/t35-,36+,38+/m0/s1
• InChIKey: FFONPJRBGUCNIV-QOZRZDGHSA-N
• XLogP: 8.43
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.93
LogP ≤ 5	8.43
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 ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 6698307) is ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)NCC(=O)OCC)c2)O1.

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

The InChIKey is FFONPJRBGUCNIV-QOZRZDGHSA-N. The full InChI is InChI=1S/C39H61N3O6/c1-4-7-9-11-13-15-24-42(25-16-14-12-10-8-5-2)29-35-27-36(32-22-20-31(30-43)21-23-32)48-38(47-35)33-18-17-19-34(26-33)41-39(45)40-28-37(44)46-6-3/h17-23,26,35-36,38,43H,4-16,24-25,27-30H2,1-3H3,(H2,40,41,45)/t35-,36+,38+/m0/s1.

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

ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 667.93 g/mol, XLogP of 8.43, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 6698307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).