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

C28H40N2O5S — CID 11260865

IUPAC[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C28H40N2O5S/c1-19-9-10-21(15-20(19)2)16-22(18-35-26(32)27(3,4)5)17-29-25(31)28(6,7)23-11-13-24(14-12-23)30-36(8,33)34/h9-15,22,30H,16-18H2,1-8H3,(H,29,31)
InChIKeyKEBSGEOWFWZBNL-UHFFFAOYSA-N
MW516.70 g/mol
LogP4.52
Rot. Bonds10

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

[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate (PubChem CID 11260865) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate
PubChem CID11260865
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C28H40N2O5S/c1-19-9-10-21(15-20(19)2)16-22(18-35-26(32)27(3,4)5)17-29-25(31)28(6,7)23-11-13-24(14-12-23)30-36(8,33)34/h9-15,22,30H,16-18H2,1-8H3,(H,29,31)
InChIKeyKEBSGEOWFWZBNL-UHFFFAOYSA-N
XLogP4.52
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]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
(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)propanamido]propyl 2,2-dimethylpropanoate
CID 11364108
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
(2S)-2-benzyl-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754526

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate (CID 11260865) is [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate is Cc1ccc(CC(CNC(=O)C(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]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate?
The InChIKey is KEBSGEOWFWZBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-19-9-10-21(15-20(19)2)16-22(18-35-26(32)27(3,4)5)17-29-25(31)28(6,7)23-11-13-24(14-12-23)30-36(8,33)34/h9-15,22,30H,16-18H2,1-8H3,(H,29,31).
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate?
[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate has a molecular weight of 516.70 g/mol, XLogP of 4.52, 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]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11260865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).