(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C24H30BrClN2O3 — CID 100662812

IUPAC(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C24H30BrClN2O3/c1-5-17(4)27-24(30)21(6-2)28(14-18-10-8-7-9-16(18)3)23(29)15-31-22-12-11-19(25)13-20(22)26/h7-13,17,21H,5-6,14-15H2,1-4H3,(H,27,30)/t17-,21+/m1/s1
InChIKeyLCECJOYDUOUOCL-UTKZUKDTSA-N
MW509.87 g/mol
LogP5.51
Rot. Bonds10

About (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100662812) has the molecular formula C24H30BrClN2O3 and a molecular weight of 509.87 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100662812
Molecular FormulaC24H30BrClN2O3
Molecular Weight509.87 g/mol
Exact Mass508.11
IUPAC Name(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C24H30BrClN2O3/c1-5-17(4)27-24(30)21(6-2)28(14-18-10-8-7-9-16(18)3)23(29)15-31-22-12-11-19(25)13-20(22)26/h7-13,17,21H,5-6,14-15H2,1-4H3,(H,27,30)/t17-,21+/m1/s1
InChIKeyLCECJOYDUOUOCL-UTKZUKDTSA-N
XLogP5.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100695277
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132728347
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100722916
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100740811
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100705292
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100662870
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100713958
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 100663065
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132733629
(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
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 100666115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100662812) is (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is LCECJOYDUOUOCL-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H30BrClN2O3/c1-5-17(4)27-24(30)21(6-2)28(14-18-10-8-7-9-16(18)3)23(29)15-31-22-12-11-19(25)13-20(22)26/h7-13,17,21H,5-6,14-15H2,1-4H3,(H,27,30)/t17-,21+/m1/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 509.87 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100662812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).