N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide

C65H67N3O8 — CID 88946566

About N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide

N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide (PubChem CID 88946566) has the molecular formula C65H67N3O8 and a molecular weight of 1018.26 g/mol. Its IUPAC name is N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide
• PubChem CID: 88946566
• Molecular Formula: C65H67N3O8
• Molecular Weight: 1018.26 g/mol
• Exact Mass: 1017.49
• IUPAC Name: N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide
• SMILES: CCCC(CC)(NC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C(=O)Nc5cccc(C(CC)(CC)NC(=O)c6ccc(C)cc6C=O)c5)c4)cc3)cc2)cc1C=O)c1c(C)cccc1C
• InChI: InChI=1S/C65H67N3O8/c1-10-34-65(13-4,59-43(6)16-14-17-44(59)7)68-62(74)57-33-31-54(36-47(57)41-71)75-52-27-22-48(23-28-52)63(8,9)49-24-29-53(30-25-49)76-55-26-21-45(39-69)58(38-55)60(72)66-51-19-15-18-50(37-51)64(11-2,12-3)67-61(73)56-32-20-42(5)35-46(56)40-70/h14-33,35-41H,10-13,34H2,1-9H3,(H,66,72)(H,67,73)(H,68,74)
• InChIKey: FCGPQJYFDIGCBW-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 156.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.26
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide?

The IUPAC name of N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide (CID 88946566) is N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide.

What is the SMILES notation for N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide?

The canonical SMILES for N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide is CCCC(CC)(NC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C(=O)Nc5cccc(C(CC)(CC)NC(=O)c6ccc(C)cc6C=O)c5)c4)cc3)cc2)cc1C=O)c1c(C)cccc1C.

What is the InChIKey of N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide?

The InChIKey is FCGPQJYFDIGCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H67N3O8/c1-10-34-65(13-4,59-43(6)16-14-17-44(59)7)68-62(74)57-33-31-54(36-47(57)41-71)75-52-27-22-48(23-28-52)63(8,9)49-24-29-53(30-25-49)76-55-26-21-45(39-69)58(38-55)60(72)66-51-19-15-18-50(37-51)64(11-2,12-3)67-61(73)56-32-20-42(5)35-46(56)40-70/h14-33,35-41H,10-13,34H2,1-9H3,(H,66,72)(H,67,73)(H,68,74).

What are the key properties of N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide?

N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide has a molecular weight of 1018.26 g/mol, XLogP of 14.49, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide is sourced from PubChem (CID 88946566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).