(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C26H37N3O4S — CID 100559728

IUPAC(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-16-27-26(31)23(8-2)28(17-22-14-12-19(3)13-15-22)24(30)18-29(34(6,32)33)25-20(4)10-9-11-21(25)5/h9-15,23H,7-8,16-18H2,1-6H3,(H,27,31)/t23-/m1/s1
InChIKeyUCJGVYWXLXGVNY-HSZRJFAPSA-N
MW487.67 g/mol
LogP3.71
Rot. Bonds11

About (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100559728) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100559728
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-16-27-26(31)23(8-2)28(17-22-14-12-19(3)13-15-22)24(30)18-29(34(6,32)33)25-20(4)10-9-11-21(25)5/h9-15,23H,7-8,16-18H2,1-6H3,(H,27,31)/t23-/m1/s1
InChIKeyUCJGVYWXLXGVNY-HSZRJFAPSA-N
XLogP3.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681261
2-[benzyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132675886
2-[benzyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132624512
(2S)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560351
(2S)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559859
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559853
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559274
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559371
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132678325
(2S)-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560458
2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132675827
2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132681202

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100559728) is (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is UCJGVYWXLXGVNY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-7-16-27-26(31)23(8-2)28(17-22-14-12-19(3)13-15-22)24(30)18-29(34(6,32)33)25-20(4)10-9-11-21(25)5/h9-15,23H,7-8,16-18H2,1-6H3,(H,27,31)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 487.67 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100559728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).