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

C35H42FN6O6S+ — CID 11468480

IUPAC[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate
SMILESCc1nn(C)c(C)c1S(=O)(=O)Oc1ccc(NC(=O)N([C@H]2CCC[N+](C)(Cc3ccc(F)cc3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C35H41FN6O6S/c1-23-33(24(2)40(3)39-23)49(46,47)48-31-17-13-28(14-18-31)38-35(45)41(32(34(37)44)20-25-9-15-30(43)16-10-25)29-6-5-19-42(4,22-29)21-26-7-11-27(36)12-8-26/h7-18,29,32H,5-6,19-22H2,1-4H3,(H3-,37,38,43,44,45)/p+1/t29-,32-,42?/m0/s1
InChIKeyLREQSXHBJVYRMP-RCDSEHFXSA-O
MW693.82 g/mol
LogP4.39
Rot. Bonds11

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

[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate (PubChem CID 11468480) has the molecular formula C35H42FN6O6S+ and a molecular weight of 693.82 g/mol. Its IUPAC name is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate
PubChem CID11468480
Molecular FormulaC35H42FN6O6S+
Molecular Weight693.82 g/mol
Exact Mass693.29
IUPAC Name[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate
SMILESCc1nn(C)c(C)c1S(=O)(=O)Oc1ccc(NC(=O)N([C@H]2CCC[N+](C)(Cc3ccc(F)cc3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C35H41FN6O6S/c1-23-33(24(2)40(3)39-23)49(46,47)48-31-17-13-28(14-18-31)38-35(45)41(32(34(37)44)20-25-9-15-30(43)16-10-25)29-6-5-19-42(4,22-29)21-26-7-11-27(36)12-8-26/h7-18,29,32H,5-6,19-22H2,1-4H3,(H3-,37,38,43,44,45)/p+1/t29-,32-,42?/m0/s1
InChIKeyLREQSXHBJVYRMP-RCDSEHFXSA-O
XLogP4.39
TPSA156.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.82
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-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-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate?
The IUPAC name of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate (CID 11468480) is [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate.
What is the SMILES notation for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate?
The canonical SMILES for [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate is Cc1nn(C)c(C)c1S(=O)(=O)Oc1ccc(NC(=O)N([C@H]2CCC[N+](C)(Cc3ccc(F)cc3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.
What is the InChIKey of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate?
The InChIKey is LREQSXHBJVYRMP-RCDSEHFXSA-O. The full InChI is InChI=1S/C35H41FN6O6S/c1-23-33(24(2)40(3)39-23)49(46,47)48-31-17-13-28(14-18-31)38-35(45)41(32(34(37)44)20-25-9-15-30(43)16-10-25)29-6-5-19-42(4,22-29)21-26-7-11-27(36)12-8-26/h7-18,29,32H,5-6,19-22H2,1-4H3,(H3-,37,38,43,44,45)/p+1/t29-,32-,42?/m0/s1.
What are the key properties of [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate?
[4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate has a molecular weight of 693.82 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 1,3,5-trimethylpyrazole-4-sulfonate is sourced from PubChem (CID 11468480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).