(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C29H35N3O4S — CID 100685461

IUPAC(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H35N3O4S/c1-21-11-13-25(14-12-21)19-31(27(29(34)30-4)18-24-9-7-6-8-10-24)28(33)20-32(37(5,35)36)26-16-22(2)15-23(3)17-26/h6-17,27H,18-20H2,1-5H3,(H,30,34)/t27-/m1/s1
InChIKeyOEHXFDRNYINLAF-HHHXNRCGSA-N
MW521.68 g/mol
LogP3.76
Rot. Bonds10

About (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100685461) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100685461
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H35N3O4S/c1-21-11-13-25(14-12-21)19-31(27(29(34)30-4)18-24-9-7-6-8-10-24)28(33)20-32(37(5,35)36)26-16-22(2)15-23(3)17-26/h6-17,27H,18-20H2,1-5H3,(H,30,34)/t27-/m1/s1
InChIKeyOEHXFDRNYINLAF-HHHXNRCGSA-N
XLogP3.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685857
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632611
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054458
2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622329
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685639
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100687861
N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 132632963
(2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685424
2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132620836
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627135
(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688252
(2S)-2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658634

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100685461) is (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is OEHXFDRNYINLAF-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-21-11-13-25(14-12-21)19-31(27(29(34)30-4)18-24-9-7-6-8-10-24)28(33)20-32(37(5,35)36)26-16-22(2)15-23(3)17-26/h6-17,27H,18-20H2,1-5H3,(H,30,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 521.68 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100685461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).