(2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C30H38N4O4S — CID 100680360

IUPAC(2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C30H38N4O4S/c1-22-11-10-14-26(17-22)20-33(28(30(36)31-4)19-25-12-8-7-9-13-25)29(35)21-34(39(37,38)32(5)6)27-18-23(2)15-16-24(27)3/h7-18,28H,19-21H2,1-6H3,(H,31,36)/t28-/m0/s1
InChIKeyMYLFWXIWCDGCDM-NDEPHWFRSA-N
MW550.73 g/mol
LogP3.61
Rot. Bonds11

About (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100680360) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100680360
Molecular FormulaC30H38N4O4S
Molecular Weight550.73 g/mol
Exact Mass550.26
IUPAC Name(2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C30H38N4O4S/c1-22-11-10-14-26(17-22)20-33(28(30(36)31-4)19-25-12-8-7-9-13-25)29(35)21-34(39(37,38)32(5)6)27-18-23(2)15-16-24(27)3/h7-18,28H,19-21H2,1-6H3,(H,31,36)/t28-/m0/s1
InChIKeyMYLFWXIWCDGCDM-NDEPHWFRSA-N
XLogP3.61
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132635116
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622313
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132678155
2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636531
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674848
(2S)-2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658634
(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086413
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132642546
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684645
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632602
(2R)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069036
(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100680360) is (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is MYLFWXIWCDGCDM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-22-11-10-14-26(17-22)20-33(28(30(36)31-4)19-25-12-8-7-9-13-25)29(35)21-34(39(37,38)32(5)6)27-18-23(2)15-16-24(27)3/h7-18,28H,19-21H2,1-6H3,(H,31,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 550.73 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100680360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).