propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate

C37H35F6N5O7S — CID 71461402

IUPACpropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
SMILESCc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n(Cc3ccc(C(F)(F)F)cc3)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H34F3N5O5S.C2HF3O2/c1-21(2)48-32(46)25-8-12-27(13-9-25)40-33(47)41-30(16-23-6-14-29(44)15-7-23)31(45)39-17-28-20-42-18-22(3)49-34(42)43(28)19-24-4-10-26(11-5-24)35(36,37)38;3-2(4,5)1(6)7/h4-15,18,20-21,30H,16-17,19H2,1-3H3,(H3-,39,40,41,44,45,46,47);(H,6,7)/t30-;/m0./s1
InChIKeyVYMHPYJEPXXGPT-CZCBIWLKSA-N
MW807.77 g/mol
LogP5.28
Rot. Bonds11

About propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate

propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate (PubChem CID 71461402) has the molecular formula C37H35F6N5O7S and a molecular weight of 807.77 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
PubChem CID71461402
Molecular FormulaC37H35F6N5O7S
Molecular Weight807.77 g/mol
Exact Mass807.22
IUPAC Namepropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
SMILESCc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n(Cc3ccc(C(F)(F)F)cc3)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H34F3N5O5S.C2HF3O2/c1-21(2)48-32(46)25-8-12-27(13-9-25)40-33(47)41-30(16-23-6-14-29(44)15-7-23)31(45)39-17-28-20-42-18-22(3)49-34(42)43(28)19-24-4-10-26(11-5-24)35(36,37)38;3-2(4,5)1(6)7/h4-15,18,20-21,30H,16-17,19H2,1-3H3,(H3-,39,40,41,44,45,46,47);(H,6,7)/t30-;/m0./s1
InChIKeyVYMHPYJEPXXGPT-CZCBIWLKSA-N
XLogP5.28
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.77
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?
The IUPAC name of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate (CID 71461402) is propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate.
What is the SMILES notation for propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?
The canonical SMILES for propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate is Cc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n(Cc3ccc(C(F)(F)F)cc3)c2s1.O=C([O-])C(F)(F)F.
What is the InChIKey of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?
The InChIKey is VYMHPYJEPXXGPT-CZCBIWLKSA-N. The full InChI is InChI=1S/C35H34F3N5O5S.C2HF3O2/c1-21(2)48-32(46)25-8-12-27(13-9-25)40-33(47)41-30(16-23-6-14-29(44)15-7-23)31(45)39-17-28-20-42-18-22(3)49-34(42)43(28)19-24-4-10-26(11-5-24)35(36,37)38;3-2(4,5)1(6)7/h4-15,18,20-21,30H,16-17,19H2,1-3H3,(H3-,39,40,41,44,45,46,47);(H,6,7)/t30-;/m0./s1.
What are the key properties of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate?
propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate has a molecular weight of 807.77 g/mol, XLogP of 5.28, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 71461402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).