2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C29H35N3O6S — CID 132627426

IUPAC2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C29H35N3O6S/c1-21-14-15-27(38-4)25(16-21)32(39(5,35)36)20-28(33)31(19-23-12-9-13-24(17-23)37-3)26(29(34)30-2)18-22-10-7-6-8-11-22/h6-17,26H,18-20H2,1-5H3,(H,30,34)
InChIKeyIHQBIJOVFWBZJW-UHFFFAOYSA-N
MW553.68 g/mol
LogP3.16
Rot. Bonds12

About 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132627426) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132627426
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C29H35N3O6S/c1-21-14-15-27(38-4)25(16-21)32(39(5,35)36)20-28(33)31(19-23-12-9-13-24(17-23)37-3)26(29(34)30-2)18-22-10-7-6-8-11-22/h6-17,26H,18-20H2,1-5H3,(H,30,34)
InChIKeyIHQBIJOVFWBZJW-UHFFFAOYSA-N
XLogP3.16
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125106052
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627424
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125110658
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132625085
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100677991
(2R)-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125110869
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132632946
(2R)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064371
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132637117
N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147213
N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197994
(2R)-N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125093327

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132627426) is 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is IHQBIJOVFWBZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-21-14-15-27(38-4)25(16-21)32(39(5,35)36)20-28(33)31(19-23-12-9-13-24(17-23)37-3)26(29(34)30-2)18-22-10-7-6-8-11-22/h6-17,26H,18-20H2,1-5H3,(H,30,34).
What are the key properties of 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 553.68 g/mol, XLogP of 3.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132627426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).