3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide

C29H42N2O3 — CID 129058708

IUPAC3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide
SMILESCCCC(C)COc1ccc([C@@H](CCNC(=O)Cc2ccccc2)CNC(=O)CC(C)C)cc1
InChIInChI=1S/C29H42N2O3/c1-5-9-23(4)21-34-27-14-12-25(13-15-27)26(20-31-28(32)18-22(2)3)16-17-30-29(33)19-24-10-7-6-8-11-24/h6-8,10-15,22-23,26H,5,9,16-21H2,1-4H3,(H,30,33)(H,31,32)/t23?,26-/m0/s1
InChIKeyLFDRVOBEUPYRTJ-NASUQTAISA-N
MW466.67 g/mol
LogP5.50
Rot. Bonds15

About 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide

3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide (PubChem CID 129058708) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide
PubChem CID129058708
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC Name3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide
SMILESCCCC(C)COc1ccc([C@@H](CCNC(=O)Cc2ccccc2)CNC(=O)CC(C)C)cc1
InChIInChI=1S/C29H42N2O3/c1-5-9-23(4)21-34-27-14-12-25(13-15-27)26(20-31-28(32)18-22(2)3)16-17-30-29(33)19-24-10-7-6-8-11-24/h6-8,10-15,22-23,26H,5,9,16-21H2,1-4H3,(H,30,33)(H,31,32)/t23?,26-/m0/s1
InChIKeyLFDRVOBEUPYRTJ-NASUQTAISA-N
XLogP5.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide with MolForge

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Related Compounds

N-(3-aminobutyl)-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 119496509
N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide
CID 129058709
N-[[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 129058692
N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate
CID 169109476
[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid
CID 89116603
2-[4-(2-methylheptoxy)phenyl]acetic acid
CID 54140493
methyl (2R)-2-[[2-(3-fluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130479
N-[2-oxo-2-(2-phenylbutylamino)ethyl]-2-phenylacetamide
CID 51252058
3-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]butanamide
CID 108538519
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
N-[2-(4-ethoxyphenyl)ethyl]-3-methylbutanamide
CID 110788101
(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 67437012

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide?
The IUPAC name of 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide (CID 129058708) is 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide?
The canonical SMILES for 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide is CCCC(C)COc1ccc([C@@H](CCNC(=O)Cc2ccccc2)CNC(=O)CC(C)C)cc1.
What is the InChIKey of 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide?
The InChIKey is LFDRVOBEUPYRTJ-NASUQTAISA-N. The full InChI is InChI=1S/C29H42N2O3/c1-5-9-23(4)21-34-27-14-12-25(13-15-27)26(20-31-28(32)18-22(2)3)16-17-30-29(33)19-24-10-7-6-8-11-24/h6-8,10-15,22-23,26H,5,9,16-21H2,1-4H3,(H,30,33)(H,31,32)/t23?,26-/m0/s1.
What are the key properties of 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide?
3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide has a molecular weight of 466.67 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-4-[(2-phenylacetyl)amino]butyl]butanamide is sourced from PubChem (CID 129058708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).