[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

C27H39N3O5S2 — CID 11071692

About [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 11071692) has the molecular formula C27H39N3O5S2 and a molecular weight of 549.76 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
• PubChem CID: 11071692
• Molecular Formula: C27H39N3O5S2
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.23
• IUPAC Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
• SMILES: COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C27H39N3O5S2/c1-18-8-9-20(12-19(18)2)13-22(17-35-25(31)27(3,4)5)16-29-26(36)28-15-21-10-11-23(24(14-21)34-6)30-37(7,32)33/h8-12,14,22,30H,13,15-17H2,1-7H3,(H2,28,29,36)
• InChIKey: GRZABEOCWCINDM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 11071692) is [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O.

What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?

The InChIKey is GRZABEOCWCINDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S2/c1-18-8-9-20(12-19(18)2)13-22(17-35-25(31)27(3,4)5)16-29-26(36)28-15-21-10-11-23(24(14-21)34-6)30-37(7,32)33/h8-12,14,22,30H,13,15-17H2,1-7H3,(H2,28,29,36).

What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?

[2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 549.76 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11071692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).