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]pentanediamide

C32H33Cl2N5O5 — CID 6677368

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]pentanediamide

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]pentanediamide (PubChem CID 6677368) has the molecular formula C32H33Cl2N5O5 and a molecular weight of 638.55 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]pentanediamide.

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]pentanediamide
• PubChem CID: 6677368
• Molecular Formula: C32H33Cl2N5O5
• Molecular Weight: 638.55 g/mol
• Exact Mass: 637.19
• 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]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)Nc1cccc([C@@H]2O[C@H](Cn3cnc(Cl)c3Cl)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C32H33Cl2N5O5/c33-30-31(34)39(19-36-30)17-24-16-27(21-13-11-20(18-40)12-14-21)44-32(43-24)22-5-3-6-23(15-22)37-28(41)9-4-10-29(42)38-26-8-2-1-7-25(26)35/h1-3,5-8,11-15,19,24,27,32,40H,4,9-10,16-18,35H2,(H,37,41)(H,38,42)/t24-,27+,32+/m0/s1
• InChIKey: SMJVAWZUWCHRGW-WIIJYMMWSA-N
• XLogP: 6.26
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
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-[3-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

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]pentanediamide (CID 6677368) 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]pentanediamide.

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]pentanediamide?

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]pentanediamide is Nc1ccccc1NC(=O)CCCC(=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]pentanediamide?

The InChIKey is SMJVAWZUWCHRGW-WIIJYMMWSA-N. The full InChI is InChI=1S/C32H33Cl2N5O5/c33-30-31(34)39(19-36-30)17-24-16-27(21-13-11-20(18-40)12-14-21)44-32(43-24)22-5-3-6-23(15-22)37-28(41)9-4-10-29(42)38-26-8-2-1-7-25(26)35/h1-3,5-8,11-15,19,24,27,32,40H,4,9-10,16-18,35H2,(H,37,41)(H,38,42)/t24-,27+,32+/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]pentanediamide?

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]pentanediamide has a molecular weight of 638.55 g/mol, XLogP of 6.26, 11 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]pentanediamide is sourced from PubChem (CID 6677368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).