(2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid

C28H28N2O5S — CID 67589142

IUPAC(2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CCC(=O)N(C)Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C28H28N2O5S/c1-21-8-10-22(11-9-21)12-13-23-14-16-25(17-15-23)36(34,35)29-26(28(32)33)18-19-27(31)30(2)20-24-6-4-3-5-7-24/h3-11,14-17,26,29H,18-20H2,1-2H3,(H,32,33)/t26-/m1/s1
InChIKeyYSTGTLDBWPHLDU-AREMUKBSSA-N
MW504.61 g/mol
LogP3.57
Rot. Bonds9

About (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid

(2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid (PubChem CID 67589142) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid
PubChem CID67589142
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name(2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CCC(=O)N(C)Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C28H28N2O5S/c1-21-8-10-22(11-9-21)12-13-23-14-16-25(17-15-23)36(34,35)29-26(28(32)33)18-19-27(31)30(2)20-24-6-4-3-5-7-24/h3-11,14-17,26,29H,18-20H2,1-2H3,(H,32,33)/t26-/m1/s1
InChIKeyYSTGTLDBWPHLDU-AREMUKBSSA-N
XLogP3.57
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
4-methyl-N-[(3S)-4-oxo-1-phenylpentan-3-yl]benzenesulfonamide
CID 71199596
N-benzyl-3-(furan-2-yl)-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4165649
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
CID 67589850
N-methyl-N-[(4-methylphenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 18114332
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
N-benzyl-2-[(4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 112760070
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid (CID 67589142) is (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid is Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CCC(=O)N(C)Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid?
The InChIKey is YSTGTLDBWPHLDU-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-21-8-10-22(11-9-21)12-13-23-14-16-25(17-15-23)36(34,35)29-26(28(32)33)18-19-27(31)30(2)20-24-6-4-3-5-7-24/h3-11,14-17,26,29H,18-20H2,1-2H3,(H,32,33)/t26-/m1/s1.
What are the key properties of (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid?
(2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid has a molecular weight of 504.61 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67589142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).