3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C31H38Cl2F6N4O8S — CID 87354021

IUPAC3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(CO)CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1cccc(Cl)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36Cl2N4O4S.2C2HF3O2/c1-27(2,17-34)16-33(22(36)10-13-30-11-8-18-4-3-5-20(28)23(18)29)15-14-31-12-9-19-6-7-21(35)24-25(19)38-26(37)32-24;2*3-2(4,5)1(6)7/h3-7,30-31,34-35H,8-17H2,1-2H3,(H,32,37);2*(H,6,7)
InChIKeyOEHWXGFWMGJSJE-UHFFFAOYSA-N
MW811.63 g/mol
LogP5.07
Rot. Bonds15

About 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87354021) has the molecular formula C31H38Cl2F6N4O8S and a molecular weight of 811.63 g/mol. Its IUPAC name is 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87354021
Molecular FormulaC31H38Cl2F6N4O8S
Molecular Weight811.63 g/mol
Exact Mass810.17
IUPAC Name3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(CO)CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1cccc(Cl)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36Cl2N4O4S.2C2HF3O2/c1-27(2,17-34)16-33(22(36)10-13-30-11-8-18-4-3-5-20(28)23(18)29)15-14-31-12-9-19-6-7-21(35)24-25(19)38-26(37)32-24;2*3-2(4,5)1(6)7/h3-7,30-31,34-35H,8-17H2,1-2H3,(H,32,37);2*(H,6,7)
InChIKeyOEHWXGFWMGJSJE-UHFFFAOYSA-N
XLogP5.07
TPSA192.29 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.63
LogP ≤ 55.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87354021) is 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)(CO)CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1cccc(Cl)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OEHWXGFWMGJSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N4O4S.2C2HF3O2/c1-27(2,17-34)16-33(22(36)10-13-30-11-8-18-4-3-5-20(28)23(18)29)15-14-31-12-9-19-6-7-21(35)24-25(19)38-26(37)32-24;2*3-2(4,5)1(6)7/h3-7,30-31,34-35H,8-17H2,1-2H3,(H,32,37);2*(H,6,7).
What are the key properties of 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?
3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 811.63 g/mol, XLogP of 5.07, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87354021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).