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

C36H35F3N6O9S — CID 11535114

About propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[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]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (PubChem CID 11535114) has the molecular formula C36H35F3N6O9S and a molecular weight of 784.77 g/mol. Its IUPAC name is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
• PubChem CID: 11535114
• Molecular Formula: C36H35F3N6O9S
• Molecular Weight: 784.77 g/mol
• Exact Mass: 784.21
• IUPAC Name: propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
• SMILES: Cc1c[n+]2cc(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)n(Cc3cccc([N+](=O)[O-])c3)c2s1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C34H34N6O7S.C2HF3O2/c1-21(2)47-32(43)25-9-11-26(12-10-25)36-33(44)39(30(31(35)42)16-23-7-13-29(41)14-8-23)20-28-19-37-17-22(3)48-34(37)38(28)18-24-5-4-6-27(15-24)40(45)46;3-2(4,5)1(6)7/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,35,36,41,42,43,44);(H,6,7)/t30-;/m0./s1
• InChIKey: GUPLOMJZRGNQHS-CZCBIWLKSA-N
• XLogP: 4.25
• TPSA: 214.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.77
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[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]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (CID 11535114) is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[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]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[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]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[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([N+](=O)[O-])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]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?

The InChIKey is GUPLOMJZRGNQHS-CZCBIWLKSA-N. The full InChI is InChI=1S/C34H34N6O7S.C2HF3O2/c1-21(2)47-32(43)25-9-11-26(12-10-25)36-33(44)39(30(31(35)42)16-23-7-13-29(41)14-8-23)20-28-19-37-17-22(3)48-34(37)38(28)18-24-5-4-6-27(15-24)40(45)46;3-2(4,5)1(6)7/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,35,36,41,42,43,44);(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]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[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]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate has a molecular weight of 784.77 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 11 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]-[[2-methyl-7-[(3-nitrophenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11535114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).