[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate

C37H40BrF3N4O10S2 — CID 87849314

About [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate

[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate (PubChem CID 87849314) has the molecular formula C37H40BrF3N4O10S2 and a molecular weight of 901.78 g/mol. Its IUPAC name is [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate
• PubChem CID: 87849314
• Molecular Formula: C37H40BrF3N4O10S2
• Molecular Weight: 901.78 g/mol
• Exact Mass: 900.13
• IUPAC Name: [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate
• SMILES: COc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4ccc(Br)s4)cc3)C(=O)[C@@H](N)Cc3ccc(O)cc3)C2)cc1OC.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C35H39BrN4O8S2.C2HF3O2/c1-40(21-24-8-15-30(46-2)31(20-24)47-3)18-4-5-26(22-40)39(34(42)29(37)19-23-6-11-27(41)12-7-23)35(43)38-25-9-13-28(14-10-25)48-50(44,45)33-17-16-32(36)49-33;3-2(4,5)1(6)7/h6-17,20,26,29H,4-5,18-19,21-22,37H2,1-3H3,(H-,38,41,43);(H,6,7)/t26-,29-,40?;/m0./s1
• InChIKey: XZSKDEMJQOMTCW-VHDZKDCJSA-N
• XLogP: 5.04
• TPSA: 197.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.78
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate?

The IUPAC name of [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate (CID 87849314) is [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate is COc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4ccc(Br)s4)cc3)C(=O)[C@@H](N)Cc3ccc(O)cc3)C2)cc1OC.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate?

The InChIKey is XZSKDEMJQOMTCW-VHDZKDCJSA-N. The full InChI is InChI=1S/C35H39BrN4O8S2.C2HF3O2/c1-40(21-24-8-15-30(46-2)31(20-24)47-3)18-4-5-26(22-40)39(34(42)29(37)19-23-6-11-27(41)12-7-23)35(43)38-25-9-13-28(14-10-25)48-50(44,45)33-17-16-32(36)49-33;3-2(4,5)1(6)7/h6-17,20,26,29H,4-5,18-19,21-22,37H2,1-3H3,(H-,38,41,43);(H,6,7)/t26-,29-,40?;/m0./s1.

What are the key properties of [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate?

[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate has a molecular weight of 901.78 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-bromothiophene-2-sulfonate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87849314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).