(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide

C25H34N2O2S — CID 100667244

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-6-20(5)26-25(29)23(7-2)27(16-21-10-8-9-19(4)15-21)24(28)17-30-22-13-11-18(3)12-14-22/h8-15,20,23H,6-7,16-17H2,1-5H3,(H,26,29)/t20-,23+/m0/s1
InChIKeyXFBIKGKSBKRPQX-NZQKXSOJSA-N
MW426.63 g/mol
LogP5.12
Rot. Bonds10

About (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide (PubChem CID 100667244) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
PubChem CID100667244
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-6-20(5)26-25(29)23(7-2)27(16-21-10-8-9-19(4)15-21)24(28)17-30-22-13-11-18(3)12-14-22/h8-15,20,23H,6-7,16-17H2,1-5H3,(H,26,29)/t20-,23+/m0/s1
InChIKeyXFBIKGKSBKRPQX-NZQKXSOJSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 100532826
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100667441
2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylbutanamide
CID 132668060
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100667706
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677148
(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-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100735547
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667483
(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100654360
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675923
(2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100674181
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100533308

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide (CID 100667244) is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
The InChIKey is XFBIKGKSBKRPQX-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-6-20(5)26-25(29)23(7-2)27(16-21-10-8-9-19(4)15-21)24(28)17-30-22-13-11-18(3)12-14-22/h8-15,20,23H,6-7,16-17H2,1-5H3,(H,26,29)/t20-,23+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide has a molecular weight of 426.63 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide is sourced from PubChem (CID 100667244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).