(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

C27H38N2O3 — CID 100672825

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C27H38N2O3/c1-6-22(5)28-27(31)25(7-2)29(19-23-11-8-10-21(4)18-23)26(30)12-9-17-32-24-15-13-20(3)14-16-24/h8,10-11,13-16,18,22,25H,6-7,9,12,17,19H2,1-5H3,(H,28,31)/t22-,25+/m0/s1
InChIKeyUATDRISEFDVWSI-WIOPSUGQSA-N
MW438.61 g/mol
LogP5.18
Rot. Bonds12

About (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100672825) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100672825
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C27H38N2O3/c1-6-22(5)28-27(31)25(7-2)29(19-23-11-8-10-21(4)18-23)26(30)12-9-17-32-24-15-13-20(3)14-16-24/h8,10-11,13-16,18,22,25H,6-7,9,12,17,19H2,1-5H3,(H,28,31)/t22-,25+/m0/s1
InChIKeyUATDRISEFDVWSI-WIOPSUGQSA-N
XLogP5.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132718133
N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132713727
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
CID 132707068
2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132714136
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 100537630
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132945433
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100694255
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100675295
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133259862
N-benzyl-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132707073
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132719336
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100667910

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (CID 100672825) is (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is UATDRISEFDVWSI-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-6-22(5)28-27(31)25(7-2)29(19-23-11-8-10-21(4)18-23)26(30)12-9-17-32-24-15-13-20(3)14-16-24/h8,10-11,13-16,18,22,25H,6-7,9,12,17,19H2,1-5H3,(H,28,31)/t22-,25+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 438.61 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100672825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).