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

C28H41N3O4S2 — CID 11146030

IUPAC[2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H41N3O4S2/c1-27(2,3)23-12-8-20(9-13-23)16-22(19-35-25(32)28(4,5)6)18-30-26(36)29-17-21-10-14-24(15-11-21)31-37(7,33)34/h8-15,22,31H,16-19H2,1-7H3,(H2,29,30,36)
InChIKeyLRMVHBKSTFKTLA-UHFFFAOYSA-N
MW547.79 g/mol
LogP4.77
Rot. Bonds10

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

[2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 11146030) has the molecular formula C28H41N3O4S2 and a molecular weight of 547.79 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
PubChem CID11146030
Molecular FormulaC28H41N3O4S2
Molecular Weight547.79 g/mol
Exact Mass547.25
IUPAC Name[2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H41N3O4S2/c1-27(2,3)23-12-8-20(9-13-23)16-22(19-35-25(32)28(4,5)6)18-30-26(36)29-17-21-10-14-24(15-11-21)31-37(7,33)34/h8-15,22,31H,16-19H2,1-7H3,(H2,29,30,36)
InChIKeyLRMVHBKSTFKTLA-UHFFFAOYSA-N
XLogP4.77
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.79
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]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
Kjm429
CID 10135969
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
(2S)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754528
(2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754607
(2S)-2-[(4-tert-butylphenyl)methyl]-3-[(2R)-2-(3-fluoro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24755458
2-[(4-Tert-butylphenyl)methyl]-3-({[(3-fluoro-4-methanesulfonamidophenyl)methyl]carbamothioyl}amino)propyl 2,2-dimethylpropanoate
CID 24768191
[2-[(4-Tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate
CID 24768192
[2-[(3,4-Dimethylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioyl-hydroxyamino]propyl] 2,2-dimethylpropanoate
CID 9850616
N-(4-{2-[3-(4-tert-Butyl-benzyl)-thioureido]-ethyl}-phenyl)-methanesulfonamide
CID 10112815

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 11146030) is [2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is LRMVHBKSTFKTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S2/c1-27(2,3)23-12-8-20(9-13-23)16-22(19-35-25(32)28(4,5)6)18-30-26(36)29-17-21-10-14-24(15-11-21)31-37(7,33)34/h8-15,22,31H,16-19H2,1-7H3,(H2,29,30,36).
What are the key properties of [2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
[2-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 547.79 g/mol, XLogP of 4.77, 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-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11146030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).