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]heptanediamide

C34H37Cl2N5O5 — CID 6677374

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]heptanediamide

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]heptanediamide (PubChem CID 6677374) has the molecular formula C34H37Cl2N5O5 and a molecular weight of 666.61 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]heptanediamide.

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]heptanediamide
• PubChem CID: 6677374
• Molecular Formula: C34H37Cl2N5O5
• Molecular Weight: 666.61 g/mol
• Exact Mass: 665.22
• 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]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc([C@@H]2O[C@H](Cn3cnc(Cl)c3Cl)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C34H37Cl2N5O5/c35-32-33(36)41(21-38-32)19-26-18-29(23-15-13-22(20-42)14-16-23)46-34(45-26)24-7-6-8-25(17-24)39-30(43)11-2-1-3-12-31(44)40-28-10-5-4-9-27(28)37/h4-10,13-17,21,26,29,34,42H,1-3,11-12,18-20,37H2,(H,39,43)(H,40,44)/t26-,29+,34+/m0/s1
• InChIKey: SWIFVONEGPFSQV-HVUNFXDMSA-N
• XLogP: 7.04
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.61
LogP ≤ 5	7.04
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]heptanediamide?

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]heptanediamide (CID 6677374) 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]heptanediamide.

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]heptanediamide?

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]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=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]heptanediamide?

The InChIKey is SWIFVONEGPFSQV-HVUNFXDMSA-N. The full InChI is InChI=1S/C34H37Cl2N5O5/c35-32-33(36)41(21-38-32)19-26-18-29(23-15-13-22(20-42)14-16-23)46-34(45-26)24-7-6-8-25(17-24)39-30(43)11-2-1-3-12-31(44)40-28-10-5-4-9-27(28)37/h4-10,13-17,21,26,29,34,42H,1-3,11-12,18-20,37H2,(H,39,43)(H,40,44)/t26-,29+,34+/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]heptanediamide?

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]heptanediamide has a molecular weight of 666.61 g/mol, XLogP of 7.04, 13 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]heptanediamide is sourced from PubChem (CID 6677374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).