methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate

C30H37NO4 — CID 142707439

IUPACmethyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCc1cccc2ccccc12)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C30H37NO4/c1-34-30(33)19-6-3-9-21-31(22-20-27-16-10-15-26-14-7-8-17-28(26)27)29(32)18-11-23-35-24-25-12-4-2-5-13-25/h2,4-5,7-8,10,12-17H,3,6,9,11,18-24H2,1H3
InChIKeyCJQKELZMAKOAHE-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.94
Rot. Bonds15

About methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate

methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate (PubChem CID 142707439) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate
PubChem CID142707439
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Namemethyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCc1cccc2ccccc12)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C30H37NO4/c1-34-30(33)19-6-3-9-21-31(22-20-27-16-10-15-26-14-7-8-17-28(26)27)29(32)18-11-23-35-24-25-12-4-2-5-13-25/h2,4-5,7-8,10,12-17H,3,6,9,11,18-24H2,1H3
InChIKeyCJQKELZMAKOAHE-UHFFFAOYSA-N
XLogP5.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate?
The IUPAC name of methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate (CID 142707439) is methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate is COC(=O)CCCCCN(CCc1cccc2ccccc12)C(=O)CCCOCc1ccccc1.
What is the InChIKey of methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate?
The InChIKey is CJQKELZMAKOAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-34-30(33)19-6-3-9-21-31(22-20-27-16-10-15-26-14-7-8-17-28(26)27)29(32)18-11-23-35-24-25-12-4-2-5-13-25/h2,4-5,7-8,10,12-17H,3,6,9,11,18-24H2,1H3.
What are the key properties of methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate?
methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate has a molecular weight of 475.63 g/mol, XLogP of 5.94, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-naphthalen-1-ylethyl(4-phenylmethoxybutanoyl)amino]hexanoate is sourced from PubChem (CID 142707439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).