(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium

C33H37FN6O6S+2 — CID 87848842

IUPAC(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium
SMILESCn1cnc(S(=O)(=O)Oc2ccc(NC(=O)/[N+](=C3\CCC[N+](C)(Cc4ccc(F)cc4)C3)[C@@H](Cc3ccc(O)cc3)C(N)=O)cc2)c1
InChIInChI=1S/C33H35FN6O6S/c1-38-19-31(36-22-38)47(44,45)46-29-15-11-26(12-16-29)37-33(43)39(30(32(35)42)18-23-7-13-28(41)14-8-23)27-4-3-17-40(2,21-27)20-24-5-9-25(34)10-6-24/h5-16,19,22,30H,3-4,17-18,20-21H2,1-2H3,(H2-2,35,37,41,42,43)/p+2/b39-27+/t30-,40?/m0/s1
InChIKeyVVTMEBZGILABRK-JYIYNSEBSA-P
MW664.76 g/mol
LogP3.56
Rot. Bonds10

About (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium (PubChem CID 87848842) has the molecular formula C33H37FN6O6S+2 and a molecular weight of 664.76 g/mol. Its IUPAC name is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium.

Molecular Properties

Compound Name(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium
PubChem CID87848842
Molecular FormulaC33H37FN6O6S+2
Molecular Weight664.76 g/mol
Exact Mass664.25
IUPAC Name(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium
SMILESCn1cnc(S(=O)(=O)Oc2ccc(NC(=O)/[N+](=C3\CCC[N+](C)(Cc4ccc(F)cc4)C3)[C@@H](Cc3ccc(O)cc3)C(N)=O)cc2)c1
InChIInChI=1S/C33H35FN6O6S/c1-38-19-31(36-22-38)47(44,45)46-29-15-11-26(12-16-29)37-33(43)39(30(32(35)42)18-23-7-13-28(41)14-8-23)27-4-3-17-40(2,21-27)20-24-5-9-25(34)10-6-24/h5-16,19,22,30H,3-4,17-18,20-21H2,1-2H3,(H2-2,35,37,41,42,43)/p+2/b39-27+/t30-,40?/m0/s1
InChIKeyVVTMEBZGILABRK-JYIYNSEBSA-P
XLogP3.56
TPSA156.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.76
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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 (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium?
The IUPAC name of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium (CID 87848842) is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium.
What is the SMILES notation for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium?
The canonical SMILES for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium is Cn1cnc(S(=O)(=O)Oc2ccc(NC(=O)/[N+](=C3\CCC[N+](C)(Cc4ccc(F)cc4)C3)[C@@H](Cc3ccc(O)cc3)C(N)=O)cc2)c1.
What is the InChIKey of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium?
The InChIKey is VVTMEBZGILABRK-JYIYNSEBSA-P. The full InChI is InChI=1S/C33H35FN6O6S/c1-38-19-31(36-22-38)47(44,45)46-29-15-11-26(12-16-29)37-33(43)39(30(32(35)42)18-23-7-13-28(41)14-8-23)27-4-3-17-40(2,21-27)20-24-5-9-25(34)10-6-24/h5-16,19,22,30H,3-4,17-18,20-21H2,1-2H3,(H2-2,35,37,41,42,43)/p+2/b39-27+/t30-,40?/m0/s1.
What are the key properties of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium?
(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium has a molecular weight of 664.76 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(1-methylimidazol-4-yl)sulfonyloxyphenyl]carbamoyl]azanium is sourced from PubChem (CID 87848842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).