[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

C40H44N5O8S+ — CID 87848321

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
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
InChIInChI=1S/C40H43N5O8S/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/h4-5,7-8,10-21,24,31,34H,6,9,22-23,25-26,41H2,1-3H3,(H-,43,46,48)/p+1/t31-,34-,45?/m0/s1
InChIKeyOSQSWSSIZBDUHF-QTSDBFBHSA-O
MW754.89 g/mol
LogP5.47
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

[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 (PubChem CID 87848321) has the molecular formula C40H44N5O8S+ and a molecular weight of 754.89 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.

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
PubChem CID87848321
Molecular FormulaC40H44N5O8S+
Molecular Weight754.89 g/mol
Exact Mass754.29
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
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
InChIInChI=1S/C40H43N5O8S/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/h4-5,7-8,10-21,24,31,34H,6,9,22-23,25-26,41H2,1-3H3,(H-,43,46,48)/p+1/t31-,34-,45?/m0/s1
InChIKeyOSQSWSSIZBDUHF-QTSDBFBHSA-O
XLogP5.47
TPSA170.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.89
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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?
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 (CID 87848321) 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.
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?
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 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.
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?
The InChIKey is OSQSWSSIZBDUHF-QTSDBFBHSA-O. The full InChI is InChI=1S/C40H43N5O8S/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/h4-5,7-8,10-21,24,31,34H,6,9,22-23,25-26,41H2,1-3H3,(H-,43,46,48)/p+1/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?
[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 has a molecular weight of 754.89 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 87848321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).