(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide

C23H28Cl2N2O3 — CID 100735263

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1
InChIInChI=1S/C23H28Cl2N2O3/c1-4-16(3)26-23(29)21(5-2)27(14-18-19(24)12-9-13-20(18)25)22(28)15-30-17-10-7-6-8-11-17/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21+/m0/s1
InChIKeyYLYSGDAOGALHOG-HRAATJIYSA-N
MW451.39 g/mol
LogP5.09
Rot. Bonds10

About (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide (PubChem CID 100735263) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
PubChem CID100735263
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1
InChIInChI=1S/C23H28Cl2N2O3/c1-4-16(3)26-23(29)21(5-2)27(14-18-19(24)12-9-13-20(18)25)22(28)15-30-17-10-7-6-8-11-17/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21+/m0/s1
InChIKeyYLYSGDAOGALHOG-HRAATJIYSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100735357
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100741773
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 100742305
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 100740615
N-butan-2-yl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133260292
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100640479
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100688005
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 100742518
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697483
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]butanamide
CID 100741054
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100735474
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100582282

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide (CID 100735263) is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide?
The InChIKey is YLYSGDAOGALHOG-HRAATJIYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-4-16(3)26-23(29)21(5-2)27(14-18-19(24)12-9-13-20(18)25)22(28)15-30-17-10-7-6-8-11-17/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide has a molecular weight of 451.39 g/mol, XLogP of 5.09, 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-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 100735263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).