2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide

C33H42N2O2 — CID 133226803

IUPAC2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H42N2O2/c1-6-25(2)34-32(37)30(23-27-13-9-7-10-14-27)35(24-28-15-11-8-12-16-28)31(36)22-19-26-17-20-29(21-18-26)33(3,4)5/h7-18,20-21,25,30H,6,19,22-24H2,1-5H3,(H,34,37)
InChIKeyNYXUNASBNOHRKJ-UHFFFAOYSA-N
MW498.71 g/mol
LogP6.47
Rot. Bonds11

About 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133226803) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133226803
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC Name2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H42N2O2/c1-6-25(2)34-32(37)30(23-27-13-9-7-10-14-27)35(24-28-15-11-8-12-16-28)31(36)22-19-26-17-20-29(21-18-26)33(3,4)5/h7-18,20-21,25,30H,6,19,22-24H2,1-5H3,(H,34,37)
InChIKeyNYXUNASBNOHRKJ-UHFFFAOYSA-N
XLogP6.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192215
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100709483
2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195664
N-butan-2-yl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133227290
(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 100693866
2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227043
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100638015
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide
CID 100563364
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572188
2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259227
(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100522142
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133226961

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133226803) is 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is NYXUNASBNOHRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-6-25(2)34-32(37)30(23-27-13-9-7-10-14-27)35(24-28-15-11-8-12-16-28)31(36)22-19-26-17-20-29(21-18-26)33(3,4)5/h7-18,20-21,25,30H,6,19,22-24H2,1-5H3,(H,34,37).
What are the key properties of 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 498.71 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133226803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).