(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide

C26H34N2O2S — CID 100522257

IUPAC(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C26H34N2O2S/c1-3-24(26(30)27-22-12-8-5-9-13-22)28(18-21-10-6-4-7-11-21)25(29)19-31-23-16-14-20(2)15-17-23/h4,6-7,10-11,14-17,22,24H,3,5,8-9,12-13,18-19H2,1-2H3,(H,27,30)/t24-/m1/s1
InChIKeyWTGXFMJHRBPHOY-XMMPIXPASA-N
MW438.64 g/mol
LogP5.34
Rot. Bonds9

About (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide

(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100522257) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
PubChem CID100522257
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C26H34N2O2S/c1-3-24(26(30)27-22-12-8-5-9-13-22)28(18-21-10-6-4-7-11-21)25(29)19-31-23-16-14-20(2)15-17-23/h4,6-7,10-11,14-17,22,24H,3,5,8-9,12-13,18-19H2,1-2H3,(H,27,30)/t24-/m1/s1
InChIKeyWTGXFMJHRBPHOY-XMMPIXPASA-N
XLogP5.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide
CID 100522229
2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132985536
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 133248846
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100576077
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 132618483
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100542852
(2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547623
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 100588455
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100606487
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)sulfanylacetyl]-(2-phenylethyl)amino]propanamide
CID 100516837

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide (CID 100522257) is (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is WTGXFMJHRBPHOY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-3-24(26(30)27-22-12-8-5-9-13-22)28(18-21-10-6-4-7-11-21)25(29)19-31-23-16-14-20(2)15-17-23/h4,6-7,10-11,14-17,22,24H,3,5,8-9,12-13,18-19H2,1-2H3,(H,27,30)/t24-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 438.64 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100522257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).