(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C31H40N4O4S — CID 100595633

IUPAC(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C31H40N4O4S/c1-5-6-20-32-31(37)29(22-26-15-9-7-10-16-26)34(23-27-17-13-14-25(2)21-27)30(36)24-35(40(38,39)33(3)4)28-18-11-8-12-19-28/h7-19,21,29H,5-6,20,22-24H2,1-4H3,(H,32,37)/t29-/m0/s1
InChIKeyUUYISALEXZNRDX-LJAQVGFWSA-N
MW564.75 g/mol
LogP4.16
Rot. Bonds14

About (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100595633) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100595633
Molecular FormulaC31H40N4O4S
Molecular Weight564.75 g/mol
Exact Mass564.28
IUPAC Name(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C31H40N4O4S/c1-5-6-20-32-31(37)29(22-26-15-9-7-10-16-26)34(23-27-17-13-14-25(2)21-27)30(36)24-35(40(38,39)33(3)4)28-18-11-8-12-19-28/h7-19,21,29H,5-6,20,22-24H2,1-4H3,(H,32,37)/t29-/m0/s1
InChIKeyUUYISALEXZNRDX-LJAQVGFWSA-N
XLogP4.16
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152604
(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603330
N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986738
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592013
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153181
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592064
(2R)-N-butyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100592881
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637752
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637767
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132726133
2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622331
(2R)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603952

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100595633) is (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is UUYISALEXZNRDX-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-5-6-20-32-31(37)29(22-26-15-9-7-10-16-26)34(23-27-17-13-14-25(2)21-27)30(36)24-35(40(38,39)33(3)4)28-18-11-8-12-19-28/h7-19,21,29H,5-6,20,22-24H2,1-4H3,(H,32,37)/t29-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 564.75 g/mol, XLogP of 4.16, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100595633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).