naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate

C48H49N3O4 — CID 91352781

About naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate

naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (PubChem CID 91352781) has the molecular formula C48H49N3O4 and a molecular weight of 731.94 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• PubChem CID: 91352781
• Molecular Formula: C48H49N3O4
• Molecular Weight: 731.94 g/mol
• Exact Mass: 731.37
• IUPAC Name: naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)OCc3ccc4ccccc4c3)cc2)c1
• InChI: InChI=1S/C48H49N3O4/c1-3-4-5-6-14-30-49-48(54)51(2)42-21-15-20-41(33-42)38-27-24-35(25-28-38)32-45(47(53)55-34-36-26-29-37-16-10-11-19-40(37)31-36)50-44-23-13-12-22-43(44)46(52)39-17-8-7-9-18-39/h7-13,15-29,31,33,45,50H,3-6,14,30,32,34H2,1-2H3,(H,49,54)
• InChIKey: GGXSQGDBYWNKTK-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.94
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The IUPAC name of naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (CID 91352781) is naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

What is the SMILES notation for naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The canonical SMILES for naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)OCc3ccc4ccccc4c3)cc2)c1.

What is the InChIKey of naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The InChIKey is GGXSQGDBYWNKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N3O4/c1-3-4-5-6-14-30-49-48(54)51(2)42-21-15-20-41(33-42)38-27-24-35(25-28-38)32-45(47(53)55-34-36-26-29-37-16-10-11-19-40(37)31-36)50-44-23-13-12-22-43(44)46(52)39-17-8-7-9-18-39/h7-13,15-29,31,33,45,50H,3-6,14,30,32,34H2,1-2H3,(H,49,54).

What are the key properties of naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate has a molecular weight of 731.94 g/mol, XLogP of 10.62, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 91352781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).