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

C28H39FN2O5S — CID 11478167

IUPAC[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C28H39FN2O5S/c1-18-9-10-20(13-19(18)2)14-21(17-36-26(33)27(3,4)5)16-30-25(32)28(6,7)22-11-12-24(23(29)15-22)31-37(8,34)35/h9-13,15,21,31H,14,16-17H2,1-8H3,(H,30,32)
InChIKeyFOJDWLDFVVPKDW-UHFFFAOYSA-N
MW534.69 g/mol
LogP4.66
Rot. Bonds10

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

[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate (PubChem CID 11478167) has the molecular formula C28H39FN2O5S and a molecular weight of 534.69 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate
PubChem CID11478167
Molecular FormulaC28H39FN2O5S
Molecular Weight534.69 g/mol
Exact Mass534.26
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C28H39FN2O5S/c1-18-9-10-20(13-19(18)2)14-21(17-36-26(33)27(3,4)5)16-30-25(32)28(6,7)22-11-12-24(23(29)15-22)31-37(8,34)35/h9-13,15,21,31H,14,16-17H2,1-8H3,(H,30,32)
InChIKeyFOJDWLDFVVPKDW-UHFFFAOYSA-N
XLogP4.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-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
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-[(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
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-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate (CID 11478167) is [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate is Cc1ccc(CC(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate?
The InChIKey is FOJDWLDFVVPKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN2O5S/c1-18-9-10-20(13-19(18)2)14-21(17-36-26(33)27(3,4)5)16-30-25(32)28(6,7)22-11-12-24(23(29)15-22)31-37(8,34)35/h9-13,15,21,31H,14,16-17H2,1-8H3,(H,30,32).
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate?
[2-[(3,4-dimethylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate has a molecular weight of 534.69 g/mol, XLogP of 4.66, 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-[3-fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoyl]amino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11478167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).