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

C35H44N4O6 — CID 6672703

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

N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6672703) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 6672703
• Molecular Formula: C35H44N4O6
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.33
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CO)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C35H44N4O6/c36-30-7-1-2-8-31(30)38-34(43)10-4-3-9-33(42)37-27-17-15-26(16-18-27)35-44-29(21-39-19-5-6-28(39)23-41)20-32(45-35)25-13-11-24(22-40)12-14-25/h1-2,7-8,11-18,28-29,32,35,40-41H,3-6,9-10,19-23,36H2,(H,37,42)(H,38,43)/t28-,29+,32-,35-/m0/s1
• InChIKey: WNQPZIZZAWEVOK-PGKIGNJSSA-N
• XLogP: 4.90
• TPSA: 146.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6672703) is N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CO)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is WNQPZIZZAWEVOK-PGKIGNJSSA-N. The full InChI is InChI=1S/C35H44N4O6/c36-30-7-1-2-8-31(30)38-34(43)10-4-3-9-33(42)37-27-17-15-26(16-18-27)35-44-29(21-39-19-5-6-28(39)23-41)20-32(45-35)25-13-11-24(22-40)12-14-25/h1-2,7-8,11-18,28-29,32,35,40-41H,3-6,9-10,19-23,36H2,(H,37,42)(H,38,43)/t28-,29+,32-,35-/m0/s1.

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

N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 616.76 g/mol, XLogP of 4.90, 13 rotatable bonds, 5 hydrogen bond donors, and 8 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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6672703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).