N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C33H35Cl2N5O5 — CID 6677371

About N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6677371) has the molecular formula C33H35Cl2N5O5 and a molecular weight of 652.58 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 6677371
• Molecular Formula: C33H35Cl2N5O5
• Molecular Weight: 652.58 g/mol
• Exact Mass: 651.20
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)Nc1cccc([C@@H]2O[C@H](Cn3cnc(Cl)c3Cl)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C33H35Cl2N5O5/c34-31-32(35)40(20-37-31)18-25-17-28(22-14-12-21(19-41)13-15-22)45-33(44-25)23-6-5-7-24(16-23)38-29(42)10-3-4-11-30(43)39-27-9-2-1-8-26(27)36/h1-2,5-9,12-16,20,25,28,33,41H,3-4,10-11,17-19,36H2,(H,38,42)(H,39,43)/t25-,28+,33+/m0/s1
• InChIKey: RKCVVNKDRBSIIN-YECBMXPCSA-N
• XLogP: 6.65
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.58
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
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-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6677371) is N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)Nc1cccc([C@@H]2O[C@H](Cn3cnc(Cl)c3Cl)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The InChIKey is RKCVVNKDRBSIIN-YECBMXPCSA-N. The full InChI is InChI=1S/C33H35Cl2N5O5/c34-31-32(35)40(20-37-31)18-25-17-28(22-14-12-21(19-41)13-15-22)45-33(44-25)23-6-5-7-24(16-23)38-29(42)10-3-4-11-30(43)39-27-9-2-1-8-26(27)36/h1-2,5-9,12-16,20,25,28,33,41H,3-4,10-11,17-19,36H2,(H,38,42)(H,39,43)/t25-,28+,33+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 652.58 g/mol, XLogP of 6.65, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6677371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).