(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide

C26H37ClN4O4S — CID 125090231

IUPAC(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C26H37ClN4O4S/c1-18-13-14-19(2)23(15-18)31(36(34,35)29(7)8)17-24(32)30(16-21-11-9-10-12-22(21)27)20(3)25(33)28-26(4,5)6/h9-15,20H,16-17H2,1-8H3,(H,28,33)/t20-/m1/s1
InChIKeyLGJYUZMGBRQOBP-HXUWFJFHSA-N
MW537.13 g/mol
LogP3.90
Rot. Bonds9

About (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide (PubChem CID 125090231) has the molecular formula C26H37ClN4O4S and a molecular weight of 537.13 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
PubChem CID125090231
Molecular FormulaC26H37ClN4O4S
Molecular Weight537.13 g/mol
Exact Mass536.22
IUPAC Name(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C26H37ClN4O4S/c1-18-13-14-19(2)23(15-18)31(36(34,35)29(7)8)17-24(32)30(16-21-11-9-10-12-22(21)27)20(3)25(33)28-26(4,5)6/h9-15,20H,16-17H2,1-8H3,(H,28,33)/t20-/m1/s1
InChIKeyLGJYUZMGBRQOBP-HXUWFJFHSA-N
XLogP3.90
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.13
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
CID 132735363
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
CID 125084854
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-ethylbutanamide
CID 132683437
2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132689276
N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132748438
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670513
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide
CID 100514453
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727838
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125098694
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100551234
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100552054
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132744460

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide (CID 125090231) is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide?
The InChIKey is LGJYUZMGBRQOBP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H37ClN4O4S/c1-18-13-14-19(2)23(15-18)31(36(34,35)29(7)8)17-24(32)30(16-21-11-9-10-12-22(21)27)20(3)25(33)28-26(4,5)6/h9-15,20H,16-17H2,1-8H3,(H,28,33)/t20-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide has a molecular weight of 537.13 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide is sourced from PubChem (CID 125090231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).