propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

C36H35F4N5O7S — CID 11542294

IUPACpropan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
SMILESCc1c[n+]2cc(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)n(Cc3cccc(F)c3)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C34H34FN5O5S.C2HF3O2/c1-21(2)45-32(43)25-9-11-27(12-10-25)37-33(44)40(30(31(36)42)16-23-7-13-29(41)14-8-23)20-28-19-38-17-22(3)46-34(38)39(28)18-24-5-4-6-26(35)15-24;3-2(4,5)1(6)7/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,36,37,41,42,43,44);(H,6,7)/t30-;/m0./s1
InChIKeySTLCKAGWRYBDTR-CZCBIWLKSA-N
MW757.76 g/mol
LogP4.48
Rot. Bonds11

About propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (PubChem CID 11542294) has the molecular formula C36H35F4N5O7S and a molecular weight of 757.76 g/mol. Its IUPAC name is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepropan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
PubChem CID11542294
Molecular FormulaC36H35F4N5O7S
Molecular Weight757.76 g/mol
Exact Mass757.22
IUPAC Namepropan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
SMILESCc1c[n+]2cc(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)n(Cc3cccc(F)c3)c2s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C34H34FN5O5S.C2HF3O2/c1-21(2)45-32(43)25-9-11-27(12-10-25)37-33(44)40(30(31(36)42)16-23-7-13-29(41)14-8-23)20-28-19-38-17-22(3)46-34(38)39(28)18-24-5-4-6-26(35)15-24;3-2(4,5)1(6)7/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,36,37,41,42,43,44);(H,6,7)/t30-;/m0./s1
InChIKeySTLCKAGWRYBDTR-CZCBIWLKSA-N
XLogP4.48
TPSA171.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.76
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?
The IUPAC name of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (CID 11542294) is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate.
What is the SMILES notation for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?
The canonical SMILES for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is Cc1c[n+]2cc(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)n(Cc3cccc(F)c3)c2s1.O=C([O-])C(F)(F)F.
What is the InChIKey of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?
The InChIKey is STLCKAGWRYBDTR-CZCBIWLKSA-N. The full InChI is InChI=1S/C34H34FN5O5S.C2HF3O2/c1-21(2)45-32(43)25-9-11-27(12-10-25)37-33(44)40(30(31(36)42)16-23-7-13-29(41)14-8-23)20-28-19-38-17-22(3)46-34(38)39(28)18-24-5-4-6-26(35)15-24;3-2(4,5)1(6)7/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,36,37,41,42,43,44);(H,6,7)/t30-;/m0./s1.
What are the key properties of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?
propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate has a molecular weight of 757.76 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[7-[(3-fluorophenyl)methyl]-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11542294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).