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

C37H41F3N4O10S2 — CID 87849319

IUPAC[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] thiophene-3-sulfonate;2,2,2-trifluoroacetate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4ccsc4)cc3)C(=O)[C@@H](N)Cc3ccc(O)cc3)C2)cc1OC.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H40N4O8S2.C2HF3O2/c1-39(21-25-8-15-32(45-2)33(20-25)46-3)17-4-5-27(22-39)38(34(41)31(36)19-24-6-11-28(40)12-7-24)35(42)37-26-9-13-29(14-10-26)47-49(43,44)30-16-18-48-23-30;3-2(4,5)1(6)7/h6-16,18,20,23,27,31H,4-5,17,19,21-22,36H2,1-3H3,(H-,37,40,42);(H,6,7)/t27-,31-,39?;/m0./s1
InChIKeyCMCPFDANEWFMGC-NOONAESASA-N
MW822.88 g/mol
LogP4.28
Rot. Bonds12

About [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] thiophene-3-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] thiophene-3-sulfonate;2,2,2-trifluoroacetate (PubChem CID 87849319) has the molecular formula C37H41F3N4O10S2 and a molecular weight of 822.88 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] thiophene-3-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] thiophene-3-sulfonate;2,2,2-trifluoroacetate
PubChem CID87849319
Molecular FormulaC37H41F3N4O10S2
Molecular Weight822.88 g/mol
Exact Mass822.22
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] thiophene-3-sulfonate;2,2,2-trifluoroacetate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4ccsc4)cc3)C(=O)[C@@H](N)Cc3ccc(O)cc3)C2)cc1OC.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H40N4O8S2.C2HF3O2/c1-39(21-25-8-15-32(45-2)33(20-25)46-3)17-4-5-27(22-39)38(34(41)31(36)19-24-6-11-28(40)12-7-24)35(42)37-26-9-13-29(14-10-26)47-49(43,44)30-16-18-48-23-30;3-2(4,5)1(6)7/h6-16,18,20,23,27,31H,4-5,17,19,21-22,36H2,1-3H3,(H-,37,40,42);(H,6,7)/t27-,31-,39?;/m0./s1
InChIKeyCMCPFDANEWFMGC-NOONAESASA-N
XLogP4.28
TPSA197.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.88
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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] thiophene-3-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] thiophene-3-sulfonate;2,2,2-trifluoroacetate (CID 87849319) is [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] thiophene-3-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] thiophene-3-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] thiophene-3-sulfonate;2,2,2-trifluoroacetate is COc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4ccsc4)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] thiophene-3-sulfonate;2,2,2-trifluoroacetate?
The InChIKey is CMCPFDANEWFMGC-NOONAESASA-N. The full InChI is InChI=1S/C35H40N4O8S2.C2HF3O2/c1-39(21-25-8-15-32(45-2)33(20-25)46-3)17-4-5-27(22-39)38(34(41)31(36)19-24-6-11-28(40)12-7-24)35(42)37-26-9-13-29(14-10-26)47-49(43,44)30-16-18-48-23-30;3-2(4,5)1(6)7/h6-16,18,20,23,27,31H,4-5,17,19,21-22,36H2,1-3H3,(H-,37,40,42);(H,6,7)/t27-,31-,39?;/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] thiophene-3-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] thiophene-3-sulfonate;2,2,2-trifluoroacetate has a molecular weight of 822.88 g/mol, XLogP of 4.28, 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] thiophene-3-sulfonate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87849319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).