[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate

C36H43N4O8S2+ — CID 87848856

IUPAC[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4ccc(C)s4)cc3)C(=O)[C@@H](N)Cc3ccc(O)cc3)C2)cc1OC
InChIInChI=1S/C36H42N4O8S2/c1-24-7-18-34(49-24)50(44,45)48-30-15-11-27(12-16-30)38-36(43)39(35(42)31(37)20-25-8-13-29(41)14-9-25)28-6-5-19-40(2,23-28)22-26-10-17-32(46-3)33(21-26)47-4/h7-18,21,28,31H,5-6,19-20,22-23,37H2,1-4H3,(H-,38,41,43)/p+1/t28-,31-,40?/m0/s1
InChIKeyJGPHAPBDQQVKFO-UZJFAOTHSA-O
MW723.89 g/mol
LogP5.29
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] 5-methylthiophene-2-sulfonate

[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate (PubChem CID 87848856) has the molecular formula C36H43N4O8S2+ and a molecular weight of 723.89 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] 5-methylthiophene-2-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] 5-methylthiophene-2-sulfonate
PubChem CID87848856
Molecular FormulaC36H43N4O8S2+
Molecular Weight723.89 g/mol
Exact Mass723.25
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] 5-methylthiophene-2-sulfonate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4ccc(C)s4)cc3)C(=O)[C@@H](N)Cc3ccc(O)cc3)C2)cc1OC
InChIInChI=1S/C36H42N4O8S2/c1-24-7-18-34(49-24)50(44,45)48-30-15-11-27(12-16-30)38-36(43)39(35(42)31(37)20-25-8-13-29(41)14-9-25)28-6-5-19-40(2,23-28)22-26-10-17-32(46-3)33(21-26)47-4/h7-18,21,28,31H,5-6,19-20,22-23,37H2,1-4H3,(H-,38,41,43)/p+1/t28-,31-,40?/m0/s1
InChIKeyJGPHAPBDQQVKFO-UZJFAOTHSA-O
XLogP5.29
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 55.29
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] 5-methylthiophene-2-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] 5-methylthiophene-2-sulfonate (CID 87848856) is [4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-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] 5-methylthiophene-2-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] 5-methylthiophene-2-sulfonate is COc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4ccc(C)s4)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] 5-methylthiophene-2-sulfonate?
The InChIKey is JGPHAPBDQQVKFO-UZJFAOTHSA-O. The full InChI is InChI=1S/C36H42N4O8S2/c1-24-7-18-34(49-24)50(44,45)48-30-15-11-27(12-16-30)38-36(43)39(35(42)31(37)20-25-8-13-29(41)14-9-25)28-6-5-19-40(2,23-28)22-26-10-17-32(46-3)33(21-26)47-4/h7-18,21,28,31H,5-6,19-20,22-23,37H2,1-4H3,(H-,38,41,43)/p+1/t28-,31-,40?/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] 5-methylthiophene-2-sulfonate?
[4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-2-sulfonate has a molecular weight of 723.89 g/mol, XLogP of 5.29, 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] 5-methylthiophene-2-sulfonate is sourced from PubChem (CID 87848856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).