(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

C27H37Cl2N3O4S — CID 100603252

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-5-17-30-27(34)25(7-3)31(19-22-23(28)10-8-11-24(22)29)26(33)12-9-18-32(37(4,35)36)21-15-13-20(6-2)14-16-21/h8,10-11,13-16,25H,5-7,9,12,17-19H2,1-4H3,(H,30,34)/t25-/m0/s1
InChIKeyAUQWYCFHQCZOLA-VWLOTQADSA-N
MW570.58 g/mol
LogP5.44
Rot. Bonds14

About (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (PubChem CID 100603252) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
PubChem CID100603252
Molecular FormulaC27H37Cl2N3O4S
Molecular Weight570.58 g/mol
Exact Mass569.19
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-5-17-30-27(34)25(7-3)31(19-22-23(28)10-8-11-24(22)29)26(33)12-9-18-32(37(4,35)36)21-15-13-20(6-2)14-16-21/h8,10-11,13-16,25H,5-7,9,12,17-19H2,1-4H3,(H,30,34)/t25-/m0/s1
InChIKeyAUQWYCFHQCZOLA-VWLOTQADSA-N
XLogP5.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 125067194
2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132689213
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563042
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582944
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682372
2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132689210
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686790
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132681239
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100568501
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569677
N-[(2-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132683364
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (CID 100603252) is (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The InChIKey is AUQWYCFHQCZOLA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-5-17-30-27(34)25(7-3)31(19-22-23(28)10-8-11-24(22)29)26(33)12-9-18-32(37(4,35)36)21-15-13-20(6-2)14-16-21/h8,10-11,13-16,25H,5-7,9,12,17-19H2,1-4H3,(H,30,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide has a molecular weight of 570.58 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100603252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).