[2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate

C31H36F3N5O4S — CID 176654409

IUPAC[2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate
SMILESCNC(=O)NCc1cccc(SNC(=O)NC(C)(COC(=O)C(C)(C)C)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1N
InChIInChI=1S/C31H36F3N5O4S/c1-29(2,3)26(40)43-18-30(4,22-14-12-19(13-15-22)20-8-6-10-23(16-20)31(32,33)34)38-28(42)39-44-24-11-7-9-21(25(24)35)17-37-27(41)36-5/h6-16H,17-18,35H2,1-5H3,(H2,36,37,41)(H2,38,39,42)
InChIKeyVTGDJPQNDVGLRS-UHFFFAOYSA-N
MW631.72 g/mol
LogP6.19
Rot. Bonds9

About [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate

[2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 176654409) has the molecular formula C31H36F3N5O4S and a molecular weight of 631.72 g/mol. Its IUPAC name is [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate
PubChem CID176654409
Molecular FormulaC31H36F3N5O4S
Molecular Weight631.72 g/mol
Exact Mass631.24
IUPAC Name[2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate
SMILESCNC(=O)NCc1cccc(SNC(=O)NC(C)(COC(=O)C(C)(C)C)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1N
InChIInChI=1S/C31H36F3N5O4S/c1-29(2,3)26(40)43-18-30(4,22-14-12-19(13-15-22)20-8-6-10-23(16-20)31(32,33)34)38-28(42)39-44-24-11-7-9-21(25(24)35)17-37-27(41)36-5/h6-16H,17-18,35H2,1-5H3,(H2,36,37,41)(H2,38,39,42)
InChIKeyVTGDJPQNDVGLRS-UHFFFAOYSA-N
XLogP6.19
TPSA134.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 56.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate (CID 176654409) is [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate is CNC(=O)NCc1cccc(SNC(=O)NC(C)(COC(=O)C(C)(C)C)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1N.
What is the InChIKey of [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate?
The InChIKey is VTGDJPQNDVGLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4S/c1-29(2,3)26(40)43-18-30(4,22-14-12-19(13-15-22)20-8-6-10-23(16-20)31(32,33)34)38-28(42)39-44-24-11-7-9-21(25(24)35)17-37-27(41)36-5/h6-16H,17-18,35H2,1-5H3,(H2,36,37,41)(H2,38,39,42).
What are the key properties of [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate?
[2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 631.72 g/mol, XLogP of 6.19, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-3-[(methylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 176654409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).