ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C47H69N3O6 — CID 6687147

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

ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6687147) has the molecular formula C47H69N3O6 and a molecular weight of 772.08 g/mol. Its IUPAC name is ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 6687147
• Molecular Formula: C47H69N3O6
• Molecular Weight: 772.08 g/mol
• Exact Mass: 771.52
• IUPAC Name: ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1O[C@@H](c2cccc(-c3cccc(CNC(=O)NCC(=O)OCC)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C47H69N3O6/c1-5-8-10-12-14-16-28-50(29-17-15-13-11-9-6-2)34-43-36(4)45(39-26-24-37(35-51)25-27-39)56-46(55-43)42-23-19-22-41(31-42)40-21-18-20-38(30-40)32-48-47(53)49-33-44(52)54-7-3/h18-27,30-31,36,43,45-46,51H,5-17,28-29,32-35H2,1-4H3,(H2,48,49,53)/t36-,43+,45?,46+/m0/s1
• InChIKey: UTSHGZAPUUBNTD-LCYSUAKXSA-N
• XLogP: 10.02
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.08
LogP ≤ 5	10.02
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-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 6687147) is ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCCCCCCCN(CCCCCCCC)C[C@H]1O[C@@H](c2cccc(-c3cccc(CNC(=O)NCC(=O)OCC)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C.

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

The InChIKey is UTSHGZAPUUBNTD-LCYSUAKXSA-N. The full InChI is InChI=1S/C47H69N3O6/c1-5-8-10-12-14-16-28-50(29-17-15-13-11-9-6-2)34-43-36(4)45(39-26-24-37(35-51)25-27-39)56-46(55-43)42-23-19-22-41(31-42)40-21-18-20-38(30-40)32-48-47(53)49-33-44(52)54-7-3/h18-27,30-31,36,43,45-46,51H,5-17,28-29,32-35H2,1-4H3,(H2,48,49,53)/t36-,43+,45?,46+/m0/s1.

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

ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 772.08 g/mol, XLogP of 10.02, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[3-[(2S,4S,5R,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6687147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).