(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide

C25H34N2O2S — CID 100627070

IUPAC(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-4-17-26-25(29)23(5-2)27(18-15-21-9-7-6-8-10-21)24(28)16-19-30-22-13-11-20(3)12-14-22/h6-14,23H,4-5,15-19H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyNPQDXCVBRLXYPC-QHCPKHFHSA-N
MW426.63 g/mol
LogP4.85
Rot. Bonds12

About (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100627070) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100627070
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-4-17-26-25(29)23(5-2)27(18-15-21-9-7-6-8-10-21)24(28)16-19-30-22-13-11-20(3)12-14-22/h6-14,23H,4-5,15-19H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyNPQDXCVBRLXYPC-QHCPKHFHSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
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
2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132710578
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637591
2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132664266
(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100557358
2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 132668052
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436
2-[butanoyl(2-phenylethyl)amino]-N-propylbutanamide
CID 132650766
(2S)-2-[2-phenylethyl(3-phenylsulfanylpropanoyl)amino]-N-propylpropanamide
CID 100530047
N-cyclopentyl-2-[2-phenylethyl(3-phenylsulfanylpropanoyl)amino]butanamide
CID 132611624
(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637813
(2R)-2-[[2-(4-methylphenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100529840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide (CID 100627070) is (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is NPQDXCVBRLXYPC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-4-17-26-25(29)23(5-2)27(18-15-21-9-7-6-8-10-21)24(28)16-19-30-22-13-11-20(3)12-14-22/h6-14,23H,4-5,15-19H2,1-3H3,(H,26,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 426.63 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100627070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).