[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate

C37H39F3N4O10S2 — CID 11764313

About [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate

[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate (PubChem CID 11764313) has the molecular formula C37H39F3N4O10S2 and a molecular weight of 820.87 g/mol. Its IUPAC name is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate
• PubChem CID: 11764313
• Molecular Formula: C37H39F3N4O10S2
• Molecular Weight: 820.87 g/mol
• Exact Mass: 820.21
• IUPAC Name: [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)N([C@H]3CCC[N+](C)(Cc4ccc5c(c4)OCO5)C3)[C@@H](Cc3ccc(O)cc3)C(N)=O)cc2)s1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C35H38N4O8S2.C2HF3O2/c1-23-5-16-33(48-23)49(43,44)47-29-13-9-26(10-14-29)37-35(42)38(30(34(36)41)18-24-6-11-28(40)12-7-24)27-4-3-17-39(2,21-27)20-25-8-15-31-32(19-25)46-22-45-31;3-2(4,5)1(6)7/h5-16,19,27,30H,3-4,17-18,20-22H2,1-2H3,(H3-,36,37,40,41,42);(H,6,7)/t27-,30-,39?;/m0./s1
• InChIKey: JENOGPUYAGKMNH-KEVSYYCCSA-N
• XLogP: 4.30
• TPSA: 197.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.87
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate?

The IUPAC name of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate (CID 11764313) is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate.

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

The canonical SMILES for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)N([C@H]3CCC[N+](C)(Cc4ccc5c(c4)OCO5)C3)[C@@H](Cc3ccc(O)cc3)C(N)=O)cc2)s1.O=C([O-])C(F)(F)F.

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

The InChIKey is JENOGPUYAGKMNH-KEVSYYCCSA-N. The full InChI is InChI=1S/C35H38N4O8S2.C2HF3O2/c1-23-5-16-33(48-23)49(43,44)47-29-13-9-26(10-14-29)37-35(42)38(30(34(36)41)18-24-6-11-28(40)12-7-24)27-4-3-17-39(2,21-27)20-25-8-15-31-32(19-25)46-22-45-31;3-2(4,5)1(6)7/h5-16,19,27,30H,3-4,17-18,20-22H2,1-2H3,(H3-,36,37,40,41,42);(H,6,7)/t27-,30-,39?;/m0./s1.

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

[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate has a molecular weight of 820.87 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11764313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).