N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C27H38N2O2S — CID 132718188

IUPACN-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C27H38N2O2S/c1-8-24(26(31)28-27(5,6)7)29(16-22-11-9-19(2)10-12-22)25(30)18-32-17-23-14-20(3)13-21(4)15-23/h9-15,24H,8,16-18H2,1-7H3,(H,28,31)
InChIKeyCUFARSBRTQXRBH-UHFFFAOYSA-N
MW454.68 g/mol
LogP5.57
Rot. Bonds9

About N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132718188) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID132718188
Molecular FormulaC27H38N2O2S
Molecular Weight454.68 g/mol
Exact Mass454.27
IUPAC NameN-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C27H38N2O2S/c1-8-24(26(31)28-27(5,6)7)29(16-22-11-9-19(2)10-12-22)25(30)18-32-17-23-14-20(3)13-21(4)15-23/h9-15,24H,8,16-18H2,1-7H3,(H,28,31)
InChIKeyCUFARSBRTQXRBH-UHFFFAOYSA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132726966
2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132710535
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677893
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677869
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715282
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132710666
N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132719920
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
(2S)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641213
(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100641171
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536730
N-tert-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132702936

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 132718188) is N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is CUFARSBRTQXRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-8-24(26(31)28-27(5,6)7)29(16-22-11-9-19(2)10-12-22)25(30)18-32-17-23-14-20(3)13-21(4)15-23/h9-15,24H,8,16-18H2,1-7H3,(H,28,31).
What are the key properties of N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 454.68 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132718188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).