3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)

C34H44F6N4O7S — CID 87354476

IUPAC3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(CN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H42N4O3S.2C2HF3O2/c1-30(2,23-9-5-3-6-10-23)21-33(17-16-26(31)36)19-20-34(24-11-7-4-8-12-24)18-15-22-13-14-25(35)27-28(22)38-29(37)32-27;2*3-2(4,5)1(6)7/h3,5-6,9-10,13-14,24,35H,4,7-8,11-12,15-21H2,1-2H3,(H2,31,36)(H,32,37);2*(H,6,7)
InChIKeyHUGLSESSIBNXGZ-UHFFFAOYSA-N
MW766.80 g/mol
LogP5.89
Rot. Bonds13

About 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)

3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87354476) has the molecular formula C34H44F6N4O7S and a molecular weight of 766.80 g/mol. Its IUPAC name is 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87354476
Molecular FormulaC34H44F6N4O7S
Molecular Weight766.80 g/mol
Exact Mass766.28
IUPAC Name3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(CN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H42N4O3S.2C2HF3O2/c1-30(2,23-9-5-3-6-10-23)21-33(17-16-26(31)36)19-20-34(24-11-7-4-8-12-24)18-15-22-13-14-25(35)27-28(22)38-29(37)32-27;2*3-2(4,5)1(6)7/h3,5-6,9-10,13-14,24,35H,4,7-8,11-12,15-21H2,1-2H3,(H2,31,36)(H,32,37);2*(H,6,7)
InChIKeyHUGLSESSIBNXGZ-UHFFFAOYSA-N
XLogP5.89
TPSA177.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.80
LogP ≤ 55.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87354476) is 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)(CN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HUGLSESSIBNXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3S.2C2HF3O2/c1-30(2,23-9-5-3-6-10-23)21-33(17-16-26(31)36)19-20-34(24-11-7-4-8-12-24)18-15-22-13-14-25(35)27-28(22)38-29(37)32-27;2*3-2(4,5)1(6)7/h3,5-6,9-10,13-14,24,35H,4,7-8,11-12,15-21H2,1-2H3,(H2,31,36)(H,32,37);2*(H,6,7).
What are the key properties of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?
3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 766.80 g/mol, XLogP of 5.89, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-2-phenylpropyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87354476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).