(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

C27H29BrN2O3 — CID 100662591

IUPAC(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C27H29BrN2O3/c1-19-14-23(15-20(2)26(19)28)33-18-25(31)30(17-22-12-8-5-9-13-22)24(27(32)29-3)16-21-10-6-4-7-11-21/h4-15,24H,16-18H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyLYPGOBVWVNLKRH-DEOSSOPVSA-N
MW509.44 g/mol
LogP4.83
Rot. Bonds9

About (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100662591) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100662591
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C27H29BrN2O3/c1-19-14-23(15-20(2)26(19)28)33-18-25(31)30(17-22-12-8-5-9-13-22)24(27(32)29-3)16-21-10-6-4-7-11-21/h4-15,24H,16-18H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyLYPGOBVWVNLKRH-DEOSSOPVSA-N
XLogP4.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662538
(2S)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662037
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-methyl-3-phenylpropanamide
CID 100655342
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173472
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132616942
2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614341
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688607
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132630548
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200753
2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132611401
(2R)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665126
(2S)-N-methyl-2-[[2-(3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100690991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100662591) is (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is LYPGOBVWVNLKRH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-19-14-23(15-20(2)26(19)28)33-18-25(31)30(17-22-12-8-5-9-13-22)24(27(32)29-3)16-21-10-6-4-7-11-21/h4-15,24H,16-18H2,1-3H3,(H,29,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 509.44 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100662591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).