(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C27H38N2O2S — CID 100677893

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C27H38N2O2S/c1-7-22(6)28-27(31)25(8-2)29(16-23-11-9-19(3)10-12-23)26(30)18-32-17-24-14-20(4)13-21(5)15-24/h9-15,22,25H,7-8,16-18H2,1-6H3,(H,28,31)/t22-,25+/m1/s1
InChIKeyZVUNXRDPOMZCKK-RDGATRHJSA-N
MW454.68 g/mol
LogP5.57
Rot. Bonds11

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100677893) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100677893
Molecular FormulaC27H38N2O2S
Molecular Weight454.68 g/mol
Exact Mass454.27
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C27H38N2O2S/c1-7-22(6)28-27(31)25(8-2)29(16-23-11-9-19(3)10-12-23)26(30)18-32-17-24-14-20(4)13-21(5)15-24/h9-15,22,25H,7-8,16-18H2,1-6H3,(H,28,31)/t22-,25+/m1/s1
InChIKeyZVUNXRDPOMZCKK-RDGATRHJSA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677869
(2S)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641213
(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100641171
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667504
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667483
(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
N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132718188
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100652449
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715257
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677923
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100686482

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 100677893) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is ZVUNXRDPOMZCKK-RDGATRHJSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-7-22(6)28-27(31)25(8-2)29(16-23-11-9-19(3)10-12-23)26(30)18-32-17-24-14-20(4)13-21(5)15-24/h9-15,22,25H,7-8,16-18H2,1-6H3,(H,28,31)/t22-,25+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 454.68 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100677893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).