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

C48H49N3O4 — CID 91009461

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

naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (PubChem CID 91009461) has the molecular formula C48H49N3O4 and a molecular weight of 731.94 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• PubChem CID: 91009461
• Molecular Formula: C48H49N3O4
• Molecular Weight: 731.94 g/mol
• Exact Mass: 731.37
• IUPAC Name: naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OCc3ccc4ccccc4c3)cc2Nc2ccccc2C(=O)c2ccccc2)c1
• InChI: InChI=1S/C48H49N3O4/c1-3-4-5-6-14-30-49-48(54)51(2)41-21-15-20-40(33-41)42-28-25-35(26-29-46(52)55-34-36-24-27-37-16-10-11-19-39(37)31-36)32-45(42)50-44-23-13-12-22-43(44)47(53)38-17-8-7-9-18-38/h7-13,15-25,27-28,31-33,50H,3-6,14,26,29-30,34H2,1-2H3,(H,49,54)
• InChIKey: PBTPERVIQUZGKM-UHFFFAOYSA-N
• XLogP: 11.27
• 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	11.27
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 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The IUPAC name of naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (CID 91009461) is naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

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

The canonical SMILES for naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OCc3ccc4ccccc4c3)cc2Nc2ccccc2C(=O)c2ccccc2)c1.

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

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

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

naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate has a molecular weight of 731.94 g/mol, XLogP of 11.27, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-ylmethyl 3-[3-(2-benzoylanilino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 91009461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).