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

C39H46N4O5 — CID 6673711

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

N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6673711) has the molecular formula C39H46N4O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 6673711
• Molecular Formula: C39H46N4O5
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.35
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C39H46N4O5/c1-27(29-10-4-3-5-11-29)43(2)25-33-24-36(30-18-16-28(26-44)17-19-30)48-39(47-33)31-20-22-32(23-21-31)41-37(45)14-8-9-15-38(46)42-35-13-7-6-12-34(35)40/h3-7,10-13,16-23,27,33,36,39,44H,8-9,14-15,24-26,40H2,1-2H3,(H,41,45)(H,42,46)/t27-,33+,36-,39-/m0/s1
• InChIKey: FKIZAJRURGOBHE-ZGHRKNPHSA-N
• XLogP: 7.14
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	7.14
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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6673711) is N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

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

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

The InChIKey is FKIZAJRURGOBHE-ZGHRKNPHSA-N. The full InChI is InChI=1S/C39H46N4O5/c1-27(29-10-4-3-5-11-29)43(2)25-33-24-36(30-18-16-28(26-44)17-19-30)48-39(47-33)31-20-22-32(23-21-31)41-37(45)14-8-9-15-38(46)42-35-13-7-6-12-34(35)40/h3-7,10-13,16-23,27,33,36,39,44H,8-9,14-15,24-26,40H2,1-2H3,(H,41,45)(H,42,46)/t27-,33+,36-,39-/m0/s1.

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

N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 650.82 g/mol, XLogP of 7.14, 14 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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6673711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).