6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide

C33H42N2O4 — CID 142707440

IUPAC6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide
SMILESO=C(CCCCCN(CCc1cccc2ccccc12)C(=O)CCCc1ccccc1)NOC1CCCCO1
InChIInChI=1S/C33H42N2O4/c36-31(34-39-33-22-8-10-26-38-33)20-5-2-9-24-35(32(37)21-11-15-27-13-3-1-4-14-27)25-23-29-18-12-17-28-16-6-7-19-30(28)29/h1,3-4,6-7,12-14,16-19,33H,2,5,8-11,15,20-26H2,(H,34,36)
InChIKeyBTNOVAQHQAZQAE-UHFFFAOYSA-N
MW530.71 g/mol
LogP6.37
Rot. Bonds15

About 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide

6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide (PubChem CID 142707440) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide.

Molecular Properties

Compound Name6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide
PubChem CID142707440
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide
SMILESO=C(CCCCCN(CCc1cccc2ccccc12)C(=O)CCCc1ccccc1)NOC1CCCCO1
InChIInChI=1S/C33H42N2O4/c36-31(34-39-33-22-8-10-26-38-33)20-5-2-9-24-35(32(37)21-11-15-27-13-3-1-4-14-27)25-23-29-18-12-17-28-16-6-7-19-30(28)29/h1,3-4,6-7,12-14,16-19,33H,2,5,8-11,15,20-26H2,(H,34,36)
InChIKeyBTNOVAQHQAZQAE-UHFFFAOYSA-N
XLogP6.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide?
The IUPAC name of 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide (CID 142707440) is 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide.
What is the SMILES notation for 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide?
The canonical SMILES for 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide is O=C(CCCCCN(CCc1cccc2ccccc12)C(=O)CCCc1ccccc1)NOC1CCCCO1.
What is the InChIKey of 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide?
The InChIKey is BTNOVAQHQAZQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c36-31(34-39-33-22-8-10-26-38-33)20-5-2-9-24-35(32(37)21-11-15-27-13-3-1-4-14-27)25-23-29-18-12-17-28-16-6-7-19-30(28)29/h1,3-4,6-7,12-14,16-19,33H,2,5,8-11,15,20-26H2,(H,34,36).
What are the key properties of 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide?
6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide has a molecular weight of 530.71 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide is sourced from PubChem (CID 142707440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).