(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide

C24H30BrClN2O3 — CID 100735114

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl
InChIInChI=1S/C24H30BrClN2O3/c1-15(2)12-27-24(30)18(5)28(13-19-6-8-20(25)9-7-19)22(29)14-31-21-10-16(3)23(26)17(4)11-21/h6-11,15,18H,12-14H2,1-5H3,(H,27,30)/t18-/m0/s1
InChIKeyTZBFLNJLBUUYAA-SFHVURJKSA-N
MW509.87 g/mol
LogP5.29
Rot. Bonds9

About (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100735114) has the molecular formula C24H30BrClN2O3 and a molecular weight of 509.87 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100735114
Molecular FormulaC24H30BrClN2O3
Molecular Weight509.87 g/mol
Exact Mass508.11
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl
InChIInChI=1S/C24H30BrClN2O3/c1-15(2)12-27-24(30)18(5)28(13-19-6-8-20(25)9-7-19)22(29)14-31-21-10-16(3)23(26)17(4)11-21/h6-11,15,18H,12-14H2,1-5H3,(H,27,30)/t18-/m0/s1
InChIKeyTZBFLNJLBUUYAA-SFHVURJKSA-N
XLogP5.29
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 ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132721003
(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100734652
2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146340
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133153373
2-[[2-(4-bromophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132724204
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211483
2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211494
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100723367
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100734988
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173472
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132616983
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100735114) is (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc(C)c1Cl.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is TZBFLNJLBUUYAA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30BrClN2O3/c1-15(2)12-27-24(30)18(5)28(13-19-6-8-20(25)9-7-19)22(29)14-31-21-10-16(3)23(26)17(4)11-21/h6-11,15,18H,12-14H2,1-5H3,(H,27,30)/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 509.87 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100735114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).