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

C35H35F3N5O5S+ — CID 11650767

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

propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate (PubChem CID 11650767) has the molecular formula C35H35F3N5O5S+ and a molecular weight of 694.76 g/mol. Its IUPAC name is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate
• PubChem CID: 11650767
• Molecular Formula: C35H35F3N5O5S+
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.23
• IUPAC Name: propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate
• SMILES: Cc1c[n+]2cc(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)n(Cc3ccc(C(F)(F)F)cc3)c2s1
• InChI: InChI=1S/C35H34F3N5O5S/c1-21(2)48-32(46)25-8-12-27(13-9-25)40-33(47)43(30(31(39)45)16-23-6-14-29(44)15-7-23)20-28-19-41-17-22(3)49-34(41)42(28)18-24-4-10-26(11-5-24)35(36,37)38/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,39,40,44,45,46,47)/p+1/t30-/m0/s1
• InChIKey: JNCPGRVRBLMUKR-PMERELPUSA-O
• XLogP: 6.07
• TPSA: 130.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate?

The IUPAC name of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate (CID 11650767) is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate.

What is the SMILES notation for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate?

The canonical SMILES for propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate is Cc1c[n+]2cc(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)n(Cc3ccc(C(F)(F)F)cc3)c2s1.

What is the InChIKey of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate?

The InChIKey is JNCPGRVRBLMUKR-PMERELPUSA-O. The full InChI is InChI=1S/C35H34F3N5O5S/c1-21(2)48-32(46)25-8-12-27(13-9-25)40-33(47)43(30(31(39)45)16-23-6-14-29(44)15-7-23)20-28-19-41-17-22(3)49-34(41)42(28)18-24-4-10-26(11-5-24)35(36,37)38/h4-15,17,19,21,30H,16,18,20H2,1-3H3,(H3-,39,40,44,45,46,47)/p+1/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-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate?

propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[[2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate has a molecular weight of 694.76 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[4-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazol-4-ium-6-yl]methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 11650767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).