N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide

C25H34N2O2S — CID 132710666

IUPACN-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-7-22(24(29)26-25(4,5)6)27(16-20-12-8-18(2)9-13-20)23(28)17-30-21-14-10-19(3)11-15-21/h8-15,22H,7,16-17H2,1-6H3,(H,26,29)
InChIKeyGAGLAGRCJCRTRR-UHFFFAOYSA-N
MW426.63 g/mol
LogP5.12
Rot. Bonds8

About N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide

N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide (PubChem CID 132710666) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
PubChem CID132710666
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC NameN-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-7-22(24(29)26-25(4,5)6)27(16-20-12-8-18(2)9-13-20)23(28)17-30-21-14-10-19(3)11-15-21/h8-15,22H,7,16-17H2,1-6H3,(H,26,29)
InChIKeyGAGLAGRCJCRTRR-UHFFFAOYSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100557098
N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 132712333
N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132718188
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132726966
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide
CID 132716049
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132716121
N-tert-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132702936
N-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132707171
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132714807
2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide
CID 132675320
N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132716713
(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 100522257

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide (CID 132710666) is N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
The InChIKey is GAGLAGRCJCRTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-7-22(24(29)26-25(4,5)6)27(16-20-12-8-18(2)9-13-20)23(28)17-30-21-14-10-19(3)11-15-21/h8-15,22H,7,16-17H2,1-6H3,(H,26,29).
What are the key properties of N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide has a molecular weight of 426.63 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide is sourced from PubChem (CID 132710666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).