(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C26H37N3O5S — CID 125080474

IUPAC(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-7-34-24-14-9-8-13-23(24)29(35(6,32)33)18-25(30)28(17-22-12-10-11-20(4)15-22)21(5)26(31)27-16-19(2)3/h8-15,19,21H,7,16-18H2,1-6H3,(H,27,31)/t21-/m1/s1
InChIKeyUOQYEXYYXHJNNR-OAQYLSRUSA-N
MW503.67 g/mol
LogP3.35
Rot. Bonds12

About (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125080474) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125080474
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-7-34-24-14-9-8-13-23(24)29(35(6,32)33)18-25(30)28(17-22-12-10-11-20(4)15-22)21(5)26(31)27-16-19(2)3/h8-15,19,21H,7,16-18H2,1-6H3,(H,27,31)/t21-/m1/s1
InChIKeyUOQYEXYYXHJNNR-OAQYLSRUSA-N
XLogP3.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132678308
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082838
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100535356
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125103840
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132730848
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132742066
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082819
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043868
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125079760
2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132723259
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132986761
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132727681

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125080474) is (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is UOQYEXYYXHJNNR-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-7-34-24-14-9-8-13-23(24)29(35(6,32)33)18-25(30)28(17-22-12-10-11-20(4)15-22)21(5)26(31)27-16-19(2)3/h8-15,19,21H,7,16-18H2,1-6H3,(H,27,31)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 503.67 g/mol, XLogP of 3.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125080474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).