[2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate

C27H38N2O5S — CID 11364108

IUPAC[2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C27H38N2O5S/c1-18-8-9-21(14-19(18)2)15-22(17-34-26(31)27(4,5)6)16-28-25(30)20(3)23-10-12-24(13-11-23)29-35(7,32)33/h8-14,20,22,29H,15-17H2,1-7H3,(H,28,30)
InChIKeyNJQVVEQQDASVGB-UHFFFAOYSA-N
MW502.68 g/mol
LogP4.34
Rot. Bonds10

About [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 11364108) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
PubChem CID11364108
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C27H38N2O5S/c1-18-8-9-21(14-19(18)2)15-22(17-34-26(31)27(4,5)6)16-28-25(30)20(3)23-10-12-24(13-11-23)29-35(7,32)33/h8-14,20,22,29H,15-17H2,1-7H3,(H,28,30)
InChIKeyNJQVVEQQDASVGB-UHFFFAOYSA-N
XLogP4.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24742043
CID 10052935
CID 10052935
(2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-chloro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11226817
2-[(3,4-Dimethylphenyl)methyl]-3-[2-(4-methanesulfonamidophenyl)-2-methylpropanamido]propyl 2,2-dimethylpropanoate
CID 11260865
2-[(4-Tert-butylphenyl)methyl]-3-[2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11364848
2-[(4-Tert-butylphenyl)methyl]-3-[2-(4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11387011
2-[(3,4-Dimethylphenyl)methyl]-3-[2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11443800
2-[(3,4-Dimethylphenyl)methyl]-3-[2-(3-fluoro-4-methanesulfonamidophenyl)-2-methylpropanamido]propyl 2,2-dimethylpropanoate
CID 11478167
3-[2-(3-Chloro-4-methanesulfonamidophenyl)propanamido]-2-[(3,4-dimethylphenyl)methyl]propyl 2,2-dimethylpropanoate
CID 11489538
2-[(4-Tert-butylphenyl)methyl]-3-[2-(3-chloro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11786356
2-[(3,4-Dimethylphenyl)methyl]-3-{[1-(4-methanesulfonamidophenyl)cyclopropyl]formamido}propyl 2,2-dimethylpropanoate
CID 24754323
2-[(3,4-Dimethylphenyl)methyl]-3-{[1-(3-fluoro-4-methanesulfonamidophenyl)cyclopropyl]formamido}propyl 2,2-dimethylpropanoate
CID 24754324

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate (CID 11364108) is [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate is Cc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is NJQVVEQQDASVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-18-8-9-21(14-19(18)2)15-22(17-34-26(31)27(4,5)6)16-28-25(30)20(3)23-10-12-24(13-11-23)29-35(7,32)33/h8-14,20,22,29H,15-17H2,1-7H3,(H,28,30).
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
[2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 502.68 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11364108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).