methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

C34H37F3N4O9 — CID 87817001

About methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate

methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (PubChem CID 87817001) has the molecular formula C34H37F3N4O9 and a molecular weight of 702.68 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
• PubChem CID: 87817001
• Molecular Formula: C34H37F3N4O9
• Molecular Weight: 702.68 g/mol
• Exact Mass: 702.25
• IUPAC Name: methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate
• SMILES: COC(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CCC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H36N4O7.C2HF3O2/c1-36(18-22-7-14-28-29(17-22)43-20-42-28)15-3-4-25(19-36)35(30(38)27(33)16-21-5-12-26(37)13-6-21)32(40)34-24-10-8-23(9-11-24)31(39)41-2;3-2(4,5)1(6)7/h5-14,17,25,27H,3-4,15-16,18-20,33H2,1-2H3,(H-,34,37,39,40);(H,6,7)/t25-,27-,36?;/m0./s1
• InChIKey: VWBPTRYKAQGMBA-TXGUGDMRSA-N
• XLogP: 2.95
• TPSA: 180.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.68
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate (CID 87817001) is methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate.

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

The canonical SMILES for methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is COC(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CCC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.O=C([O-])C(F)(F)F.

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

The InChIKey is VWBPTRYKAQGMBA-TXGUGDMRSA-N. The full InChI is InChI=1S/C32H36N4O7.C2HF3O2/c1-36(18-22-7-14-28-29(17-22)43-20-42-28)15-3-4-25(19-36)35(30(38)27(33)16-21-5-12-26(37)13-6-21)32(40)34-24-10-8-23(9-11-24)31(39)41-2;3-2(4,5)1(6)7/h5-14,17,25,27H,3-4,15-16,18-20,33H2,1-2H3,(H-,34,37,39,40);(H,6,7)/t25-,27-,36?;/m0./s1.

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

methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate has a molecular weight of 702.68 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87817001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).