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

C26H35ClN2O2S — CID 100515041

IUPAC(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O2S/c1-4-24(26(31)28-19-20(2)3)29(17-16-21-9-6-5-7-10-21)25(30)11-8-18-32-23-14-12-22(27)13-15-23/h5-7,9-10,12-15,20,24H,4,8,11,16-19H2,1-3H3,(H,28,31)/t24-/m1/s1
InChIKeyGZZQIONREPGSDQ-XMMPIXPASA-N
MW475.10 g/mol
LogP5.83
Rot. Bonds13

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

(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100515041) has the molecular formula C26H35ClN2O2S and a molecular weight of 475.10 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100515041
Molecular FormulaC26H35ClN2O2S
Molecular Weight475.10 g/mol
Exact Mass474.21
IUPAC Name(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O2S/c1-4-24(26(31)28-19-20(2)3)29(17-16-21-9-6-5-7-10-21)25(30)11-8-18-32-23-14-12-22(27)13-15-23/h5-7,9-10,12-15,20,24H,4,8,11,16-19H2,1-3H3,(H,28,31)/t24-/m1/s1
InChIKeyGZZQIONREPGSDQ-XMMPIXPASA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.10
LogP ≤ 55.83
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-propylbutanamide
CID 100637591
2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132719833
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741624
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876
N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 132704439
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 100509553
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-methylbutanamide
CID 132665996
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132617687
N-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]butanamide
CID 132664273
(2R)-2-[3-(2-chlorophenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514701
(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627070

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100515041) is (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is GZZQIONREPGSDQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H35ClN2O2S/c1-4-24(26(31)28-19-20(2)3)29(17-16-21-9-6-5-7-10-21)25(30)11-8-18-32-23-14-12-22(27)13-15-23/h5-7,9-10,12-15,20,24H,4,8,11,16-19H2,1-3H3,(H,28,31)/t24-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 475.10 g/mol, XLogP of 5.83, 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-(2-methylpropyl)butanamide is sourced from PubChem (CID 100515041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).