[2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

C29H43N3O4S2 — CID 11157274

IUPAC[2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(NC(=S)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O4S2/c1-20(23-11-15-25(16-12-23)32-38(8,34)35)31-27(37)30-18-22(19-36-26(33)29(5,6)7)17-21-9-13-24(14-10-21)28(2,3)4/h9-16,20,22,32H,17-19H2,1-8H3,(H2,30,31,37)
InChIKeyLNPOXPYQWXGRGD-UHFFFAOYSA-N
MW561.81 g/mol
LogP5.33
Rot. Bonds10

About [2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

[2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 11157274) has the molecular formula C29H43N3O4S2 and a molecular weight of 561.81 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
PubChem CID11157274
Molecular FormulaC29H43N3O4S2
Molecular Weight561.81 g/mol
Exact Mass561.27
IUPAC Name[2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(NC(=S)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O4S2/c1-20(23-11-15-25(16-12-23)32-38(8,34)35)31-27(37)30-18-22(19-36-26(33)29(5,6)7)17-21-9-13-24(14-10-21)28(2,3)4/h9-16,20,22,32H,17-19H2,1-8H3,(H2,30,31,37)
InChIKeyLNPOXPYQWXGRGD-UHFFFAOYSA-N
XLogP5.33
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 11157274) is [2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is CC(NC(=S)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-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is LNPOXPYQWXGRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4S2/c1-20(23-11-15-25(16-12-23)32-38(8,34)35)31-27(37)30-18-22(19-36-26(33)29(5,6)7)17-21-9-13-24(14-10-21)28(2,3)4/h9-16,20,22,32H,17-19H2,1-8H3,(H2,30,31,37).
What are the key properties of [2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
[2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 561.81 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)methyl]-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11157274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).