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

C40H48N4O6 — CID 6674584

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

N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (PubChem CID 6674584) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• PubChem CID: 6674584
• Molecular Formula: C40H48N4O6
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.36
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• SMILES: C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C40H48N4O6/c1-27(39(48)31-9-4-3-5-10-31)44(2)25-33-23-36(30-19-17-29(26-45)18-20-30)50-40(49-33)32-21-15-28(16-22-32)24-42-37(46)13-8-14-38(47)43-35-12-7-6-11-34(35)41/h3-7,9-12,15-22,27,33,36,39-40,45,48H,8,13-14,23-26,41H2,1-2H3,(H,42,46)(H,43,47)/t27-,33+,36-,39-,40-/m0/s1
• InChIKey: ZHTDIRWYKIEWAJ-QKUPSBTPSA-N
• XLogP: 5.79
• TPSA: 146.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (CID 6674584) is N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCC(=O)Nc3ccccc3N)cc2)O1.

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

The InChIKey is ZHTDIRWYKIEWAJ-QKUPSBTPSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-27(39(48)31-9-4-3-5-10-31)44(2)25-33-23-36(30-19-17-29(26-45)18-20-30)50-40(49-33)32-21-15-28(16-22-32)24-42-37(46)13-8-14-38(47)43-35-12-7-6-11-34(35)41/h3-7,9-12,15-22,27,33,36,39-40,45,48H,8,13-14,23-26,41H2,1-2H3,(H,42,46)(H,43,47)/t27-,33+,36-,39-,40-/m0/s1.

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

N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide has a molecular weight of 680.85 g/mol, XLogP of 5.79, 15 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-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 6674584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).