ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

C33H36ClF3N4O7 — CID 87835535

About ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (PubChem CID 87835535) has the molecular formula C33H36ClF3N4O7 and a molecular weight of 693.12 g/mol. Its IUPAC name is ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
• PubChem CID: 87835535
• Molecular Formula: C33H36ClF3N4O7
• Molecular Weight: 693.12 g/mol
• Exact Mass: 692.22
• IUPAC Name: ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
• SMILES: CCOC(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CC[N+](C)(Cc3ccc(Cl)cc3)C2)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C31H35ClN4O5.C2HF3O2/c1-3-41-30(39)23-8-12-25(13-9-23)34-31(40)35(29(38)28(33)18-21-6-14-27(37)15-7-21)26-16-17-36(2,20-26)19-22-4-10-24(32)11-5-22;3-2(4,5)1(6)7/h4-15,26,28H,3,16-20,33H2,1-2H3,(H-,34,37,39,40);(H,6,7)/t26-,28-,36?;/m0./s1
• InChIKey: QCGQYLTZQBRORD-YOZJSLMESA-N
• XLogP: 3.87
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.12
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?

The IUPAC name of ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (CID 87835535) is ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate.

What is the SMILES notation for ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?

The canonical SMILES for ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is CCOC(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CC[N+](C)(Cc3ccc(Cl)cc3)C2)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?

The InChIKey is QCGQYLTZQBRORD-YOZJSLMESA-N. The full InChI is InChI=1S/C31H35ClN4O5.C2HF3O2/c1-3-41-30(39)23-8-12-25(13-9-23)34-31(40)35(29(38)28(33)18-21-6-14-27(37)15-7-21)26-16-17-36(2,20-26)19-22-4-10-24(32)11-5-22;3-2(4,5)1(6)7/h4-15,26,28H,3,16-20,33H2,1-2H3,(H-,34,37,39,40);(H,6,7)/t26-,28-,36?;/m0./s1.

What are the key properties of ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate?

ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate has a molecular weight of 693.12 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(4-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87835535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).