butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate

C25H31ClN2O6S — CID 59607864

IUPACbutyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)N[C@@H](CC(=O)NS(C)(=O)=O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H31ClN2O6S/c1-3-4-14-34-25(31)13-12-23(29)27-22(17-24(30)28-35(2,32)33)15-18-8-10-19(11-9-18)20-6-5-7-21(26)16-20/h5-11,16,22H,3-4,12-15,17H2,1-2H3,(H,27,29)(H,28,30)/t22-/m1/s1
InChIKeyUTBYRQFNENAMNX-JOCHJYFZSA-N
MW523.05 g/mol
LogP3.62
Rot. Bonds13

About butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate

butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 59607864) has the molecular formula C25H31ClN2O6S and a molecular weight of 523.05 g/mol. Its IUPAC name is butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate
PubChem CID59607864
Molecular FormulaC25H31ClN2O6S
Molecular Weight523.05 g/mol
Exact Mass522.16
IUPAC Namebutyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)N[C@@H](CC(=O)NS(C)(=O)=O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H31ClN2O6S/c1-3-4-14-34-25(31)13-12-23(29)27-22(17-24(30)28-35(2,32)33)15-18-8-10-19(11-9-18)20-6-5-7-21(26)16-20/h5-11,16,22H,3-4,12-15,17H2,1-2H3,(H,27,29)(H,28,30)/t22-/m1/s1
InChIKeyUTBYRQFNENAMNX-JOCHJYFZSA-N
XLogP3.62
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.05
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
tert-butyl N-[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-oxo-4-(propylsulfonylamino)butan-2-yl]carbamate
CID 59607568
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
4-[[(2S,4S)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid;ethyl (4S)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoate;hydrochloride
CID 159906622
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 59607535
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
(2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one
CID 163777515
4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 157195615
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate
CID 91321600

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate (CID 59607864) is butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate is CCCCOC(=O)CCC(=O)N[C@@H](CC(=O)NS(C)(=O)=O)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is UTBYRQFNENAMNX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31ClN2O6S/c1-3-4-14-34-25(31)13-12-23(29)27-22(17-24(30)28-35(2,32)33)15-18-8-10-19(11-9-18)20-6-5-7-21(26)16-20/h5-11,16,22H,3-4,12-15,17H2,1-2H3,(H,27,29)(H,28,30)/t22-/m1/s1.
What are the key properties of butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate?
butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 523.05 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 59607864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).