N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C28H40ClN3O4S — CID 132738487

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-8-25(27(34)30-28(4,5)6)31(19-22-11-13-23(29)14-12-22)26(33)10-9-15-32(37(7,35)36)24-17-20(2)16-21(3)18-24/h11-14,16-18,25H,8-10,15,19H2,1-7H3,(H,30,34)
InChIKeyAIUPIVWSKFUGSI-UHFFFAOYSA-N
MW550.17 g/mol
LogP5.23
Rot. Bonds11

About N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132738487) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132738487
Molecular FormulaC28H40ClN3O4S
Molecular Weight550.17 g/mol
Exact Mass549.24
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-8-25(27(34)30-28(4,5)6)31(19-22-11-13-23(29)14-12-22)26(33)10-9-15-32(37(7,35)36)24-17-20(2)16-21(3)18-24/h11-14,16-18,25H,8-10,15,19H2,1-7H3,(H,30,34)
InChIKeyAIUPIVWSKFUGSI-UHFFFAOYSA-N
XLogP5.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576373
N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 132743756
N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132735205
N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731032
N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132735204
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682366
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132681162
N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132633926
2-[(3,4-dichlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132691436
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125097850
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100686076

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132738487) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is AIUPIVWSKFUGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O4S/c1-8-25(27(34)30-28(4,5)6)31(19-22-11-13-23(29)14-12-22)26(33)10-9-15-32(37(7,35)36)24-17-20(2)16-21(3)18-24/h11-14,16-18,25H,8-10,15,19H2,1-7H3,(H,30,34).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 550.17 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132738487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).