N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

C48H56N4O7 — CID 6678793

About N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 6678793) has the molecular formula C48H56N4O7 and a molecular weight of 801.00 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 6678793
• Molecular Formula: C48H56N4O7
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.41
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: CN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1)C[C@@H](O)c1cccc(O)c1
• InChI: InChI=1S/C48H56N4O7/c1-52(31-44(55)37-12-10-13-39(54)27-37)30-40-28-45(35-21-19-33(32-53)20-22-35)59-48(58-40)36-25-23-34(24-26-36)41-14-7-6-11-38(41)29-50-46(56)17-4-2-3-5-18-47(57)51-43-16-9-8-15-42(43)49/h6-16,19-27,40,44-45,48,53-55H,2-5,17-18,28-32,49H2,1H3,(H,50,56)(H,51,57)/t40-,44+,45+,48+/m0/s1
• InChIKey: NRQASIOZYHZCCO-STDBPBAXSA-N
• XLogP: 7.94
• TPSA: 166.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 6678793) is N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is CN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1)C[C@@H](O)c1cccc(O)c1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The InChIKey is NRQASIOZYHZCCO-STDBPBAXSA-N. The full InChI is InChI=1S/C48H56N4O7/c1-52(31-44(55)37-12-10-13-39(54)27-37)30-40-28-45(35-21-19-33(32-53)20-22-35)59-48(58-40)36-25-23-34(24-26-36)41-14-7-6-11-38(41)29-50-46(56)17-4-2-3-5-18-47(57)51-43-16-9-8-15-42(43)49/h6-16,19-27,40,44-45,48,53-55H,2-5,17-18,28-32,49H2,1H3,(H,50,56)(H,51,57)/t40-,44+,45+,48+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 801.00 g/mol, XLogP of 7.94, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6678793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).