(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

C26H36N2O2S — CID 100641171

IUPAC(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C26H36N2O2S/c1-6-21(5)27-26(30)24(7-2)28(16-22-11-9-8-10-12-22)25(29)18-31-17-23-14-19(3)13-20(4)15-23/h8-15,21,24H,6-7,16-18H2,1-5H3,(H,27,30)/t21-,24-/m1/s1
InChIKeyOQZITDPXOHAGLT-ZJSXRUAMSA-N
MW440.65 g/mol
LogP5.26
Rot. Bonds11

About (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100641171) has the molecular formula C26H36N2O2S and a molecular weight of 440.65 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100641171
Molecular FormulaC26H36N2O2S
Molecular Weight440.65 g/mol
Exact Mass440.25
IUPAC Name(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C26H36N2O2S/c1-6-21(5)27-26(30)24(7-2)28(16-22-11-9-8-10-12-22)25(29)18-31-17-23-14-19(3)13-20(4)15-23/h8-15,21,24H,6-7,16-18H2,1-5H3,(H,27,30)/t21-,24-/m1/s1
InChIKeyOQZITDPXOHAGLT-ZJSXRUAMSA-N
XLogP5.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641213
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667504
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100652449
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667483
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677869
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677893
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100677734
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100667441
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708945
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708925
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715257
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133259640

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100641171) is (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is OQZITDPXOHAGLT-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H36N2O2S/c1-6-21(5)27-26(30)24(7-2)28(16-22-11-9-8-10-12-22)25(29)18-31-17-23-14-19(3)13-20(4)15-23/h8-15,21,24H,6-7,16-18H2,1-5H3,(H,27,30)/t21-,24-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 440.65 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100641171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).