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

C36H43N4O8S2+ — CID 11262959

IUPAC[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4csc(C)c4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC
InChIInChI=1S/C36H42N4O8S2/c1-24-18-31(23-49-24)50(44,45)48-30-14-10-27(11-15-30)38-36(43)39(32(35(37)42)19-25-7-12-29(41)13-8-25)28-6-5-17-40(2,22-28)21-26-9-16-33(46-3)34(20-26)47-4/h7-16,18,20,23,28,32H,5-6,17,19,21-22H2,1-4H3,(H3-,37,38,41,42,43)/p+1/t28-,32-,40?/m0/s1
InChIKeyCWPSBQWIKKBMOY-NNRMCQJNSA-O
MW723.89 g/mol
LogP5.29
Rot. Bonds13

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

[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate (PubChem CID 11262959) has the molecular formula C36H43N4O8S2+ and a molecular weight of 723.89 g/mol. Its IUPAC name is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate
PubChem CID11262959
Molecular FormulaC36H43N4O8S2+
Molecular Weight723.89 g/mol
Exact Mass723.25
IUPAC Name[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate
SMILESCOc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4csc(C)c4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC
InChIInChI=1S/C36H42N4O8S2/c1-24-18-31(23-49-24)50(44,45)48-30-14-10-27(11-15-30)38-36(43)39(32(35(37)42)19-25-7-12-29(41)13-8-25)28-6-5-17-40(2,22-28)21-26-9-16-33(46-3)34(20-26)47-4/h7-16,18,20,23,28,32H,5-6,17,19,21-22H2,1-4H3,(H3-,37,38,41,42,43)/p+1/t28-,32-,40?/m0/s1
InChIKeyCWPSBQWIKKBMOY-NNRMCQJNSA-O
XLogP5.29
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate?
The IUPAC name of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate (CID 11262959) is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate.
What is the SMILES notation for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate?
The canonical SMILES for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate is COc1ccc(C[N+]2(C)CCC[C@H](N(C(=O)Nc3ccc(OS(=O)(=O)c4csc(C)c4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC.
What is the InChIKey of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate?
The InChIKey is CWPSBQWIKKBMOY-NNRMCQJNSA-O. The full InChI is InChI=1S/C36H42N4O8S2/c1-24-18-31(23-49-24)50(44,45)48-30-14-10-27(11-15-30)38-36(43)39(32(35(37)42)19-25-7-12-29(41)13-8-25)28-6-5-17-40(2,22-28)21-26-9-16-33(46-3)34(20-26)47-4/h7-16,18,20,23,28,32H,5-6,17,19,21-22H2,1-4H3,(H3-,37,38,41,42,43)/p+1/t28-,32-,40?/m0/s1.
What are the key properties of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate?
[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate has a molecular weight of 723.89 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 5-methylthiophene-3-sulfonate is sourced from PubChem (CID 11262959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).