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

C24H30BrClN2O3 — CID 100564040

IUPAC(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C24H30BrClN2O3/c1-6-17(4)27-24(30)18(5)28(13-19-7-9-20(26)10-8-19)22(29)14-31-21-11-15(2)23(25)16(3)12-21/h7-12,17-18H,6,13-14H2,1-5H3,(H,27,30)/t17-,18+/m1/s1
InChIKeyFKKIMJNSQHSRJL-MSOLQXFVSA-N
MW509.87 g/mol
LogP5.43
Rot. Bonds9

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

(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100564040) has the molecular formula C24H30BrClN2O3 and a molecular weight of 509.87 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID100564040
Molecular FormulaC24H30BrClN2O3
Molecular Weight509.87 g/mol
Exact Mass508.11
IUPAC Name(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C24H30BrClN2O3/c1-6-17(4)27-24(30)18(5)28(13-19-7-9-20(26)10-8-19)22(29)14-31-21-11-15(2)23(25)16(3)12-21/h7-12,17-18H,6,13-14H2,1-5H3,(H,27,30)/t17-,18+/m1/s1
InChIKeyFKKIMJNSQHSRJL-MSOLQXFVSA-N
XLogP5.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520783
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100563532
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100563964
2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133174517
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100596303
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573120
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100619503
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100521089
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705154
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226627
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566420
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100564040) is (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is FKKIMJNSQHSRJL-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H30BrClN2O3/c1-6-17(4)27-24(30)18(5)28(13-19-7-9-20(26)10-8-19)22(29)14-31-21-11-15(2)23(25)16(3)12-21/h7-12,17-18H,6,13-14H2,1-5H3,(H,27,30)/t17-,18+/m1/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 509.87 g/mol, XLogP of 5.43, 9 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-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100564040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).