(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C25H32BrClN2O3 — CID 100694707

IUPAC(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H32BrClN2O3/c1-6-18(5)28-25(31)22(7-2)29(14-19-10-8-9-11-21(19)27)23(30)15-32-20-12-16(3)24(26)17(4)13-20/h8-13,18,22H,6-7,14-15H2,1-5H3,(H,28,31)/t18-,22-/m1/s1
InChIKeyRPBLQOXYIFDCIF-XMSQKQJNSA-N
MW523.90 g/mol
LogP5.82
Rot. Bonds10

About (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100694707) has the molecular formula C25H32BrClN2O3 and a molecular weight of 523.90 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100694707
Molecular FormulaC25H32BrClN2O3
Molecular Weight523.90 g/mol
Exact Mass522.13
IUPAC Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C25H32BrClN2O3/c1-6-18(5)28-25(31)22(7-2)29(14-19-10-8-9-11-21(19)27)23(30)15-32-20-12-16(3)24(26)17(4)13-20/h8-13,18,22H,6-7,14-15H2,1-5H3,(H,28,31)/t18-,22-/m1/s1
InChIKeyRPBLQOXYIFDCIF-XMSQKQJNSA-N
XLogP5.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.90
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221046
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100722474
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100688005
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553899
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553887
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697483
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]butanamide
CID 100695332
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]butanamide
CID 100695301
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100695277
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649634
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 132715402
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100596303

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100694707) is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is RPBLQOXYIFDCIF-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H32BrClN2O3/c1-6-18(5)28-25(31)22(7-2)29(14-19-10-8-9-11-21(19)27)23(30)15-32-20-12-16(3)24(26)17(4)13-20/h8-13,18,22H,6-7,14-15H2,1-5H3,(H,28,31)/t18-,22-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 523.90 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100694707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).