2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C28H41N3O4S — CID 132682353

IUPAC2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-17-29-28(33)25(8-2)30(20-24-15-12-21(3)13-16-24)27(32)10-9-18-31(36(6,34)35)26-19-22(4)11-14-23(26)5/h11-16,19,25H,7-10,17-18,20H2,1-6H3,(H,29,33)
InChIKeyLELGHMHXNLZBEY-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.49
Rot. Bonds13

About 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132682353) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132682353
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-17-29-28(33)25(8-2)30(20-24-15-12-21(3)13-16-24)27(32)10-9-18-31(36(6,34)35)26-19-22(4)11-14-23(26)5/h11-16,19,25H,7-10,17-18,20H2,1-6H3,(H,29,33)
InChIKeyLELGHMHXNLZBEY-UHFFFAOYSA-N
XLogP4.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132680763
2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682360
(2R)-N-cyclohexyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547032
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563042
N-butyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132733517
2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682601
N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132642525
(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100582573
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680779
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175
(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100593986
N-cyclohexyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132628521

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132682353) is 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is LELGHMHXNLZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-7-17-29-28(33)25(8-2)30(20-24-15-12-21(3)13-16-24)27(32)10-9-18-31(36(6,34)35)26-19-22(4)11-14-23(26)5/h11-16,19,25H,7-10,17-18,20H2,1-6H3,(H,29,33).
What are the key properties of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 515.72 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132682353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).