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

C41H50N4O5 — CID 6677305

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

N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 6677305) has the molecular formula C41H50N4O5 and a molecular weight of 678.87 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 6677305
• Molecular Formula: C41H50N4O5
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.38
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: C[C@@H](c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)c2)O1
• InChI: InChI=1S/C41H50N4O5/c1-29(31-13-6-5-7-14-31)45(2)27-35-26-38(32-23-21-30(28-46)22-24-32)50-41(49-35)33-15-12-16-34(25-33)43-39(47)19-8-3-4-9-20-40(48)44-37-18-11-10-17-36(37)42/h5-7,10-18,21-25,29,35,38,41,46H,3-4,8-9,19-20,26-28,42H2,1-2H3,(H,43,47)(H,44,48)/t29-,35-,38+,41+/m0/s1
• InChIKey: LMTUEPKIKYBOLX-GMXJMVNASA-N
• XLogP: 7.92
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	7.92
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-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 6677305) is N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is C[C@@H](c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)c2)O1.

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

The InChIKey is LMTUEPKIKYBOLX-GMXJMVNASA-N. The full InChI is InChI=1S/C41H50N4O5/c1-29(31-13-6-5-7-14-31)45(2)27-35-26-38(32-23-21-30(28-46)22-24-32)50-41(49-35)33-15-12-16-34(25-33)43-39(47)19-8-3-4-9-20-40(48)44-37-18-11-10-17-36(37)42/h5-7,10-18,21-25,29,35,38,41,46H,3-4,8-9,19-20,26-28,42H2,1-2H3,(H,43,47)(H,44,48)/t29-,35-,38+,41+/m0/s1.

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

N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 678.87 g/mol, XLogP of 7.92, 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-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 6677305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).