2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C26H46N4O5S — CID 23385607

IUPAC2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CN(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C26H46N4O5S/c1-19(2)14-15-30(36(8,34)35)17-22(31)21(16-20-12-10-9-11-13-20)27-25(33)24(26(3,4)5)28-23(32)18-29(6)7/h9-13,19,21-22,24,31H,14-18H2,1-8H3,(H,27,33)(H,28,32)
InChIKeyLLXZYRJMJHQZBX-UHFFFAOYSA-N
MW526.74 g/mol
LogP1.48
Rot. Bonds14

About 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 23385607) has the molecular formula C26H46N4O5S and a molecular weight of 526.74 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
PubChem CID23385607
Molecular FormulaC26H46N4O5S
Molecular Weight526.74 g/mol
Exact Mass526.32
IUPAC Name2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CN(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C26H46N4O5S/c1-19(2)14-15-30(36(8,34)35)17-22(31)21(16-20-12-10-9-11-13-20)27-25(33)24(26(3,4)5)28-23(32)18-29(6)7/h9-13,19,21-22,24,31H,14-18H2,1-8H3,(H,27,33)(H,28,32)
InChIKeyLLXZYRJMJHQZBX-UHFFFAOYSA-N
XLogP1.48
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.74
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methylpropanamide
CID 70870510
3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid
CID 57038096
(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide
CID 59890703
4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 57079868
tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 91474995
benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 67566437
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methyl-3-methylsulfinylpropanamide
CID 59886305
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 22563989
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 59063002
(2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 54167257
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 18537552

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 23385607) is 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CN(C)C)C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is LLXZYRJMJHQZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O5S/c1-19(2)14-15-30(36(8,34)35)17-22(31)21(16-20-12-10-9-11-13-20)27-25(33)24(26(3,4)5)28-23(32)18-29(6)7/h9-13,19,21-22,24,31H,14-18H2,1-8H3,(H,27,33)(H,28,32).
What are the key properties of 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 526.74 g/mol, XLogP of 1.48, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23385607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).