N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide

C40H48N4O5 — CID 6677029

About N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide

N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 6677029) has the molecular formula C40H48N4O5 and a molecular weight of 664.85 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 6677029
• Molecular Formula: C40H48N4O5
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.36
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: CN(Cc1ccccc1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C40H48N4O5/c1-44(26-29-11-5-4-6-12-29)27-34-25-37(31-19-17-30(28-45)18-20-31)49-40(48-34)32-21-23-33(24-22-32)42-38(46)15-7-2-3-8-16-39(47)43-36-14-10-9-13-35(36)41/h4-6,9-14,17-24,34,37,40,45H,2-3,7-8,15-16,25-28,41H2,1H3,(H,42,46)(H,43,47)/t34-,37+,40+/m0/s1
• InChIKey: VILIAPNXVLCNCF-SQPBBZFASA-N
• XLogP: 7.36
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 6677029) is N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is CN(Cc1ccccc1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1.

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

The InChIKey is VILIAPNXVLCNCF-SQPBBZFASA-N. The full InChI is InChI=1S/C40H48N4O5/c1-44(26-29-11-5-4-6-12-29)27-34-25-37(31-19-17-30(28-45)18-20-31)49-40(48-34)32-21-23-33(24-22-32)42-38(46)15-7-2-3-8-16-39(47)43-36-14-10-9-13-35(36)41/h4-6,9-14,17-24,34,37,40,45H,2-3,7-8,15-16,25-28,41H2,1H3,(H,42,46)(H,43,47)/t34-,37+,40+/m0/s1.

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

N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 664.85 g/mol, XLogP of 7.36, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 6677029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).