propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

C38H38F3N5O7 — CID 11679309

About propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (PubChem CID 11679309) has the molecular formula C38H38F3N5O7 and a molecular weight of 733.74 g/mol. Its IUPAC name is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-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]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
• PubChem CID: 11679309
• Molecular Formula: C38H38F3N5O7
• Molecular Weight: 733.74 g/mol
• Exact Mass: 733.27
• IUPAC Name: propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
• SMILES: Cc1ccn2c(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)c[n+](Cc3ccccc3)c2c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C36H37N5O5.C2HF3O2/c1-24(2)46-35(44)28-11-13-29(14-12-28)38-36(45)41(32(34(37)43)20-26-9-15-31(42)16-10-26)23-30-22-39(21-27-7-5-4-6-8-27)33-19-25(3)17-18-40(30)33;3-2(4,5)1(6)7/h4-19,22,24,32H,20-21,23H2,1-3H3,(H3-,37,38,42,43,44,45);(H,6,7)/t32-;/m0./s1
• InChIKey: ITWWCFYDVXJVFB-UCRKPPETSA-N
• XLogP: 4.28
• TPSA: 170.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.74
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-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]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (CID 11679309) is propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-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]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-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]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is Cc1ccn2c(CN(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)c[n+](Cc3ccccc3)c2c1.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]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?

The InChIKey is ITWWCFYDVXJVFB-UCRKPPETSA-N. The full InChI is InChI=1S/C36H37N5O5.C2HF3O2/c1-24(2)46-35(44)28-11-13-29(14-12-28)38-36(45)41(32(34(37)43)20-26-9-15-31(42)16-10-26)23-30-22-39(21-27-7-5-4-6-8-27)33-19-25(3)17-18-40(30)33;3-2(4,5)1(6)7/h4-19,22,24,32H,20-21,23H2,1-3H3,(H3-,37,38,42,43,44,45);(H,6,7)/t32-;/m0./s1.

What are the key properties of propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?

propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate has a molecular weight of 733.74 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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]-[(1-benzyl-7-methylimidazo[1,2-a]pyridin-1-ium-3-yl)methyl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11679309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).