[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-chloro-1,3-benzodioxole-4-sulfonate;2,2,2-trifluoroacetate

C39H38ClF3N4O12S — CID 11182094

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-chloro-1,3-benzodioxole-4-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-chloro-1,3-benzodioxole-4-sulfonate;2,2,2-trifluoroacetate (PubChem CID 11182094) has the molecular formula C39H38ClF3N4O12S and a molecular weight of 879.26 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-chloro-1,3-benzodioxole-4-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-chloro-1,3-benzodioxole-4-sulfonate;2,2,2-trifluoroacetate
• PubChem CID: 11182094
• Molecular Formula: C39H38ClF3N4O12S
• Molecular Weight: 879.26 g/mol
• Exact Mass: 878.18
• 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-chloro-1,3-benzodioxole-4-sulfonate;2,2,2-trifluoroacetate
• SMILES: C[N+]1(Cc2ccc3c(c2)OCO3)CCC[C@H](N(C(=O)Nc2ccc(OS(=O)(=O)c3c(Cl)ccc4c3OCO4)cc2)[C@@H](Cc2ccc(O)cc2)C(N)=O)C1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C37H37ClN4O10S.C2HF3O2/c1-42(19-24-6-14-31-33(18-24)50-21-48-31)16-2-3-26(20-42)41(30(36(39)44)17-23-4-9-27(43)10-5-23)37(45)40-25-7-11-28(12-8-25)52-53(46,47)35-29(38)13-15-32-34(35)51-22-49-32;3-2(4,5)1(6)7/h4-15,18,26,30H,2-3,16-17,19-22H2,1H3,(H3-,39,40,43,44,45);(H,6,7)/t26-,30-,42?;/m0./s1
• InChIKey: LXUQWNJFJPUVDU-AJICALPTSA-N
• XLogP: 4.31
• TPSA: 216.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.26
LogP ≤ 5	4.31
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)-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-chloro-1,3-benzodioxole-4-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-chloro-1,3-benzodioxole-4-sulfonate;2,2,2-trifluoroacetate (CID 11182094) 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-chloro-1,3-benzodioxole-4-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-chloro-1,3-benzodioxole-4-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-chloro-1,3-benzodioxole-4-sulfonate;2,2,2-trifluoroacetate is C[N+]1(Cc2ccc3c(c2)OCO3)CCC[C@H](N(C(=O)Nc2ccc(OS(=O)(=O)c3c(Cl)ccc4c3OCO4)cc2)[C@@H](Cc2ccc(O)cc2)C(N)=O)C1.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-chloro-1,3-benzodioxole-4-sulfonate;2,2,2-trifluoroacetate?

The InChIKey is LXUQWNJFJPUVDU-AJICALPTSA-N. The full InChI is InChI=1S/C37H37ClN4O10S.C2HF3O2/c1-42(19-24-6-14-31-33(18-24)50-21-48-31)16-2-3-26(20-42)41(30(36(39)44)17-23-4-9-27(43)10-5-23)37(45)40-25-7-11-28(12-8-25)52-53(46,47)35-29(38)13-15-32-34(35)51-22-49-32;3-2(4,5)1(6)7/h4-15,18,26,30H,2-3,16-17,19-22H2,1H3,(H3-,39,40,43,44,45);(H,6,7)/t26-,30-,42?;/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-chloro-1,3-benzodioxole-4-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-chloro-1,3-benzodioxole-4-sulfonate;2,2,2-trifluoroacetate has a molecular weight of 879.26 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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-chloro-1,3-benzodioxole-4-sulfonate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11182094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).