2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

C25H34N2O2S — CID 132710578

IUPAC2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-5-23(25(29)26-19(2)3)27(17-15-21-9-7-6-8-10-21)24(28)16-18-30-22-13-11-20(4)12-14-22/h6-14,19,23H,5,15-18H2,1-4H3,(H,26,29)
InChIKeyDNOIQMBELLOHKE-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.85
Rot. Bonds11

About 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132710578) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
PubChem CID132710578
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-5-23(25(29)26-19(2)3)27(17-15-21-9-7-6-8-10-21)24(28)16-18-30-22-13-11-20(4)12-14-22/h6-14,19,23H,5,15-18H2,1-4H3,(H,26,29)
InChIKeyDNOIQMBELLOHKE-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]butanamide
CID 132664273
(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627070
2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132719833
2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylbutanamide
CID 132668060
N-cyclopentyl-2-[2-phenylethyl(3-phenylsulfanylpropanoyl)amino]butanamide
CID 132611624
N-tert-butyl-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]propanamide
CID 132710653
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132617687
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516374
N-butan-2-yl-2-[[2-(4-methylphenyl)acetyl]-(2-phenylethyl)amino]butanamide
CID 132704460
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515041
N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133227759
2-[[2-(3-methylphenyl)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132702829

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132710578) is 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is DNOIQMBELLOHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-5-23(25(29)26-19(2)3)27(17-15-21-9-7-6-8-10-21)24(28)16-18-30-22-13-11-20(4)12-14-22/h6-14,19,23H,5,15-18H2,1-4H3,(H,26,29).
What are the key properties of 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 426.63 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132710578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).