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

C29H42N2O5S — CID 11387011

IUPAC[2-[(4-tert-butylphenyl)methyl]-3-[2-[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)cc1
InChIInChI=1S/C29H42N2O5S/c1-20(23-11-15-25(16-12-23)31-37(8,34)35)26(32)30-18-22(19-36-27(33)29(5,6)7)17-21-9-13-24(14-10-21)28(2,3)4/h9-16,20,22,31H,17-19H2,1-8H3,(H,30,32)
InChIKeyFCEIDPNJEFCNEY-UHFFFAOYSA-N
MW530.73 g/mol
LogP5.02
Rot. Bonds10

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

[2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 11387011) has the molecular formula C29H42N2O5S and a molecular weight of 530.73 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
PubChem CID11387011
Molecular FormulaC29H42N2O5S
Molecular Weight530.73 g/mol
Exact Mass530.28
IUPAC Name[2-[(4-tert-butylphenyl)methyl]-3-[2-[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)cc1
InChIInChI=1S/C29H42N2O5S/c1-20(23-11-15-25(16-12-23)31-37(8,34)35)26(32)30-18-22(19-36-27(33)29(5,6)7)17-21-9-13-24(14-10-21)28(2,3)4/h9-16,20,22,31H,17-19H2,1-8H3,(H,30,32)
InChIKeyFCEIDPNJEFCNEY-UHFFFAOYSA-N
XLogP5.02
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate (CID 11387011) is [2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(4-tert-butylphenyl)methyl]-3-[2-[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)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is FCEIDPNJEFCNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5S/c1-20(23-11-15-25(16-12-23)31-37(8,34)35)26(32)30-18-22(19-36-27(33)29(5,6)7)17-21-9-13-24(14-10-21)28(2,3)4/h9-16,20,22,31H,17-19H2,1-8H3,(H,30,32).
What are the key properties of [2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate?
[2-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 530.73 g/mol, XLogP of 5.02, 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-[4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11387011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).