[2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate

C29H41FN2O5S — CID 11364848

IUPAC[2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H41FN2O5S/c1-19(22-11-14-25(24(30)16-22)32-38(8,35)36)26(33)31-17-21(18-37-27(34)29(5,6)7)15-20-9-12-23(13-10-20)28(2,3)4/h9-14,16,19,21,32H,15,17-18H2,1-8H3,(H,31,33)
InChIKeyVUJKAHHLCSGVDB-UHFFFAOYSA-N
MW548.72 g/mol
LogP5.16
Rot. Bonds10

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

[2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 11364848) has the molecular formula C29H41FN2O5S and a molecular weight of 548.72 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
PubChem CID11364848
Molecular FormulaC29H41FN2O5S
Molecular Weight548.72 g/mol
Exact Mass548.27
IUPAC Name[2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H41FN2O5S/c1-19(22-11-14-25(24(30)16-22)32-38(8,35)36)26(33)31-17-21(18-37-27(34)29(5,6)7)15-20-9-12-23(13-10-20)28(2,3)4/h9-14,16,19,21,32H,15,17-18H2,1-8H3,(H,31,33)
InChIKeyVUJKAHHLCSGVDB-UHFFFAOYSA-N
XLogP5.16
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate (CID 11364848) is [2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate is CC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of [2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is VUJKAHHLCSGVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN2O5S/c1-19(22-11-14-25(24(30)16-22)32-38(8,35)36)26(33)31-17-21(18-37-27(34)29(5,6)7)15-20-9-12-23(13-10-20)28(2,3)4/h9-14,16,19,21,32H,15,17-18H2,1-8H3,(H,31,33).
What are the key properties of [2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
[2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 548.72 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11364848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).