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

C40H38F3N5O7S — CID 25034183

IUPACpropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)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(Cc3ccc4ccccc4c3)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C38H37N5O5S.C2HF3O2/c1-24(2)48-36(46)29-12-14-31(15-13-29)40-37(47)41-34(19-26-9-16-33(44)17-10-26)35(45)39-20-32-23-42-21-25(3)49-38(42)43(32)22-27-8-11-28-6-4-5-7-30(28)18-27;3-2(4,5)1(6)7/h4-18,21,23-24,34H,19-20,22H2,1-3H3,(H3-,39,40,41,44,45,46,47);(H,6,7)/t34-;/m0./s1
InChIKeyMYTTVAMSBJDWCJ-GXUZKUJRSA-N
MW789.83 g/mol
LogP5.42
Rot. Bonds11

About propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate (PubChem CID 25034183) has the molecular formula C40H38F3N5O7S and a molecular weight of 789.83 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
PubChem CID25034183
Molecular FormulaC40H38F3N5O7S
Molecular Weight789.83 g/mol
Exact Mass789.24
IUPAC Namepropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)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(Cc3ccc4ccccc4c3)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C38H37N5O5S.C2HF3O2/c1-24(2)48-36(46)29-12-14-31(15-13-29)40-37(47)41-34(19-26-9-16-33(44)17-10-26)35(45)39-20-32-23-42-21-25(3)49-38(42)43(32)22-27-8-11-28-6-4-5-7-30(28)18-27;3-2(4,5)1(6)7/h4-18,21,23-24,34H,19-20,22H2,1-3H3,(H3-,39,40,41,44,45,46,47);(H,6,7)/t34-;/m0./s1
InChIKeyMYTTVAMSBJDWCJ-GXUZKUJRSA-N
XLogP5.42
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.83
LogP ≤ 55.42
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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methylamino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate (CID 25034183) is propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)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(Cc3ccc4ccccc4c3)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-(naphthalen-2-ylmethyl)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 MYTTVAMSBJDWCJ-GXUZKUJRSA-N. The full InChI is InChI=1S/C38H37N5O5S.C2HF3O2/c1-24(2)48-36(46)29-12-14-31(15-13-29)40-37(47)41-34(19-26-9-16-33(44)17-10-26)35(45)39-20-32-23-42-21-25(3)49-38(42)43(32)22-27-8-11-28-6-4-5-7-30(28)18-27;3-2(4,5)1(6)7/h4-18,21,23-24,34H,19-20,22H2,1-3H3,(H3-,39,40,41,44,45,46,47);(H,6,7)/t34-;/m0./s1.
What are the key properties of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-methyl-7-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)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 789.83 g/mol, XLogP of 5.42, 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-(naphthalen-2-ylmethyl)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 25034183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).