(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide

C25H34N2O2S — CID 100650111

IUPAC(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H34N2O2S/c1-4-20(3)26-25(29)23(5-2)27(18-21-12-8-6-9-13-21)24(28)16-17-30-19-22-14-10-7-11-15-22/h6-15,20,23H,4-5,16-19H2,1-3H3,(H,26,29)/t20-,23-/m1/s1
InChIKeyYZBADDWLJBGLNT-NFBKMPQASA-N
MW426.63 g/mol
LogP5.03
Rot. Bonds12

About (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100650111) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100650111
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H34N2O2S/c1-4-20(3)26-25(29)23(5-2)27(18-21-12-8-6-9-13-21)24(28)16-17-30-19-22-14-10-7-11-15-22/h6-15,20,23H,4-5,16-19H2,1-3H3,(H,26,29)/t20-,23-/m1/s1
InChIKeyYZBADDWLJBGLNT-NFBKMPQASA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.03
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

2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259209
(2S)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100723150
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100677734
(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
2-[benzyl-(2-phenylacetyl)amino]-N-butan-2-ylbutanamide
CID 132701684
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226746
2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260230
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
(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
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100652449

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide (CID 100650111) is (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is YZBADDWLJBGLNT-NFBKMPQASA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-4-20(3)26-25(29)23(5-2)27(18-21-12-8-6-9-13-21)24(28)16-17-30-19-22-14-10-7-11-15-22/h6-15,20,23H,4-5,16-19H2,1-3H3,(H,26,29)/t20-,23-/m1/s1.
What are the key properties of (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide?
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 426.63 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100650111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).