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

C42H48N6O6 — CID 6679099

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

N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6679099) has the molecular formula C42H48N6O6 and a molecular weight of 732.88 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 6679099
• Molecular Formula: C42H48N6O6
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.36
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C42H48N6O6/c43-34-10-1-2-11-35(34)45-40(51)15-6-5-14-39(50)44-31-9-7-8-30(24-31)41-53-33(25-38(54-41)29-18-16-28(27-49)17-19-29)26-47-22-20-32(21-23-47)48-37-13-4-3-12-36(37)46-42(48)52/h1-4,7-13,16-19,24,32-33,38,41,49H,5-6,14-15,20-23,25-27,43H2,(H,44,50)(H,45,51)(H,46,52)/t33-,38+,41+/m0/s1
• InChIKey: BANLDHLZGVEPEK-MFDVBWRESA-N
• XLogP: 6.42
• TPSA: 163.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6679099) is N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is BANLDHLZGVEPEK-MFDVBWRESA-N. The full InChI is InChI=1S/C42H48N6O6/c43-34-10-1-2-11-35(34)45-40(51)15-6-5-14-39(50)44-31-9-7-8-30(24-31)41-53-33(25-38(54-41)29-18-16-28(27-49)17-19-29)26-47-22-20-32(21-23-47)48-37-13-4-3-12-36(37)46-42(48)52/h1-4,7-13,16-19,24,32-33,38,41,49H,5-6,14-15,20-23,25-27,43H2,(H,44,50)(H,45,51)(H,46,52)/t33-,38+,41+/m0/s1.

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

N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 732.88 g/mol, XLogP of 6.42, 13 rotatable bonds, 5 hydrogen bond donors, and 9 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-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6679099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).