[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] quinoline-8-sulfonate;2,2,2-trifluoroacetate

C42H44F3N5O10S — CID 87848320

IUPAC[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] quinoline-8-sulfonate;2,2,2-trifluoroacetate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4cccc5cccnc45)cc3)C(=O)[C@@H](N)Cc3ccc(O)cc3)C2)cc1OC.O=C([O-])C(F)(F)F
InChIInChI=1S/C40H43N5O8S.C2HF3O2/c1-45(25-28-13-20-35(51-2)36(24-28)52-3)22-6-9-31(26-45)44(39(47)34(41)23-27-11-16-32(46)17-12-27)40(48)43-30-14-18-33(19-15-30)53-54(49,50)37-10-4-7-29-8-5-21-42-38(29)37;3-2(4,5)1(6)7/h4-5,7-8,10-21,24,31,34H,6,9,22-23,25-26,41H2,1-3H3,(H-,43,46,48);(H,6,7)/t31-,34-,45?;/m0./s1
InChIKeyJXLYHNNYFMJEBF-YZKBXAHJSA-N
MW867.90 g/mol
LogP4.76
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] quinoline-8-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] quinoline-8-sulfonate;2,2,2-trifluoroacetate (PubChem CID 87848320) has the molecular formula C42H44F3N5O10S and a molecular weight of 867.90 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] quinoline-8-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] quinoline-8-sulfonate;2,2,2-trifluoroacetate
PubChem CID87848320
Molecular FormulaC42H44F3N5O10S
Molecular Weight867.90 g/mol
Exact Mass867.28
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] quinoline-8-sulfonate;2,2,2-trifluoroacetate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4cccc5cccnc45)cc3)C(=O)[C@@H](N)Cc3ccc(O)cc3)C2)cc1OC.O=C([O-])C(F)(F)F
InChIInChI=1S/C40H43N5O8S.C2HF3O2/c1-45(25-28-13-20-35(51-2)36(24-28)52-3)22-6-9-31(26-45)44(39(47)34(41)23-27-11-16-32(46)17-12-27)40(48)43-30-14-18-33(19-15-30)53-54(49,50)37-10-4-7-29-8-5-21-42-38(29)37;3-2(4,5)1(6)7/h4-5,7-8,10-21,24,31,34H,6,9,22-23,25-26,41H2,1-3H3,(H-,43,46,48);(H,6,7)/t31-,34-,45?;/m0./s1
InChIKeyJXLYHNNYFMJEBF-YZKBXAHJSA-N
XLogP4.76
TPSA210.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.90
LogP ≤ 54.76
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] quinoline-8-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] quinoline-8-sulfonate;2,2,2-trifluoroacetate (CID 87848320) is [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] quinoline-8-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] quinoline-8-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] quinoline-8-sulfonate;2,2,2-trifluoroacetate is COc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4cccc5cccnc45)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] quinoline-8-sulfonate;2,2,2-trifluoroacetate?
The InChIKey is JXLYHNNYFMJEBF-YZKBXAHJSA-N. The full InChI is InChI=1S/C40H43N5O8S.C2HF3O2/c1-45(25-28-13-20-35(51-2)36(24-28)52-3)22-6-9-31(26-45)44(39(47)34(41)23-27-11-16-32(46)17-12-27)40(48)43-30-14-18-33(19-15-30)53-54(49,50)37-10-4-7-29-8-5-21-42-38(29)37;3-2(4,5)1(6)7/h4-5,7-8,10-21,24,31,34H,6,9,22-23,25-26,41H2,1-3H3,(H-,43,46,48);(H,6,7)/t31-,34-,45?;/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] quinoline-8-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] quinoline-8-sulfonate;2,2,2-trifluoroacetate has a molecular weight of 867.90 g/mol, XLogP of 4.76, 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] quinoline-8-sulfonate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87848320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).