(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide

C25H33ClN2O2S — CID 100637591

IUPAC(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-3-17-27-25(30)23(4-2)28(18-16-20-9-6-5-7-10-20)24(29)11-8-19-31-22-14-12-21(26)13-15-22/h5-7,9-10,12-15,23H,3-4,8,11,16-19H2,1-2H3,(H,27,30)/t23-/m1/s1
InChIKeyQQANKWWLFNPFRQ-HSZRJFAPSA-N
MW461.07 g/mol
LogP5.59
Rot. Bonds13

About (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide

(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100637591) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100637591
Molecular FormulaC25H33ClN2O2S
Molecular Weight461.07 g/mol
Exact Mass460.20
IUPAC Name(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-3-17-27-25(30)23(4-2)28(18-16-20-9-6-5-7-10-20)24(29)11-8-19-31-22-14-12-21(26)13-15-22/h5-7,9-10,12-15,23H,3-4,8,11,16-19H2,1-2H3,(H,27,30)/t23-/m1/s1
InChIKeyQQANKWWLFNPFRQ-HSZRJFAPSA-N
XLogP5.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.07
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515041
2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132719833
(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627070
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-methylbutanamide
CID 132665996
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556349
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132617687
2-[butanoyl(2-phenylethyl)amino]-N-propylbutanamide
CID 132650766
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636709
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
N-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]butanamide
CID 132664273

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide (CID 100637591) is (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is QQANKWWLFNPFRQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-3-17-27-25(30)23(4-2)28(18-16-20-9-6-5-7-10-20)24(29)11-8-19-31-22-14-12-21(26)13-15-22/h5-7,9-10,12-15,23H,3-4,8,11,16-19H2,1-2H3,(H,27,30)/t23-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 461.07 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100637591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).