(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C27H39FN4O4S — CID 100713305

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C27H39FN4O4S/c1-8-21(5)29-27(34)24(9-2)31(17-22-12-14-23(28)15-13-22)26(33)18-32(37(35,36)30(6)7)25-16-19(3)10-11-20(25)4/h10-16,21,24H,8-9,17-18H2,1-7H3,(H,29,34)/t21-,24-/m1/s1
InChIKeyHJIMFUMUJWXEEE-ZJSXRUAMSA-N
MW534.70 g/mol
LogP3.78
Rot. Bonds12

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 100713305) has the molecular formula C27H39FN4O4S and a molecular weight of 534.70 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID100713305
Molecular FormulaC27H39FN4O4S
Molecular Weight534.70 g/mol
Exact Mass534.27
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C27H39FN4O4S/c1-8-21(5)29-27(34)24(9-2)31(17-22-12-14-23(28)15-13-22)26(33)18-32(37(35,36)30(6)7)25-16-19(3)10-11-20(25)4/h10-16,21,24H,8-9,17-18H2,1-7H3,(H,29,34)/t21-,24-/m1/s1
InChIKeyHJIMFUMUJWXEEE-ZJSXRUAMSA-N
XLogP3.78
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125077047
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711013
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125093052
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100679570
N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132730050
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
CID 125084854
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132731210
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132944482
N-butyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132733726
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
CID 125091597
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107065
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125089601

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 100713305) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is HJIMFUMUJWXEEE-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H39FN4O4S/c1-8-21(5)29-27(34)24(9-2)31(17-22-12-14-23(28)15-13-22)26(33)18-32(37(35,36)30(6)7)25-16-19(3)10-11-20(25)4/h10-16,21,24H,8-9,17-18H2,1-7H3,(H,29,34)/t21-,24-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 534.70 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100713305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).