(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid

C33H37F3N4O8+2 — CID 173172806

IUPAC(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(NC(=O)/[N+](=C2/CC[N+](C)(Cc3ccc(O)cc3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N4O6.C2HF3O2/c1-3-41-30(39)23-8-10-24(11-9-23)33-31(40)34(28(29(32)38)18-21-4-12-26(36)13-5-21)25-16-17-35(2,20-25)19-22-6-14-27(37)15-7-22;3-2(4,5)1(6)7/h4-15,28H,3,16-20H2,1-2H3,(H3-2,32,33,36,37,38,39,40);(H,6,7)/p+2/b34-25-;/t28-,35?;/m0./s1
InChIKeyWSFWGFSKYCXYDU-PFZSGVEISA-P
MW674.67 g/mol
LogP4.04
Rot. Bonds9

About (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid

(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid (PubChem CID 173172806) has the molecular formula C33H37F3N4O8+2 and a molecular weight of 674.67 g/mol. Its IUPAC name is (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid
PubChem CID173172806
Molecular FormulaC33H37F3N4O8+2
Molecular Weight674.67 g/mol
Exact Mass674.26
IUPAC Name(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(NC(=O)/[N+](=C2/CC[N+](C)(Cc3ccc(O)cc3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N4O6.C2HF3O2/c1-3-41-30(39)23-8-10-24(11-9-23)33-31(40)34(28(29(32)38)18-21-4-12-26(36)13-5-21)25-16-17-35(2,20-25)19-22-6-14-27(37)15-7-22;3-2(4,5)1(6)7/h4-15,28H,3,16-20H2,1-2H3,(H3-2,32,33,36,37,38,39,40);(H,6,7)/p+2/b34-25-;/t28-,35?;/m0./s1
InChIKeyWSFWGFSKYCXYDU-PFZSGVEISA-P
XLogP4.04
TPSA179.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.67
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid?
The IUPAC name of (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid (CID 173172806) is (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc(NC(=O)/[N+](=C2/CC[N+](C)(Cc3ccc(O)cc3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid?
The InChIKey is WSFWGFSKYCXYDU-PFZSGVEISA-P. The full InChI is InChI=1S/C31H34N4O6.C2HF3O2/c1-3-41-30(39)23-8-10-24(11-9-23)33-31(40)34(28(29(32)38)18-21-4-12-26(36)13-5-21)25-16-17-35(2,20-25)19-22-6-14-27(37)15-7-22;3-2(4,5)1(6)7/h4-15,28H,3,16-20H2,1-2H3,(H3-2,32,33,36,37,38,39,40);(H,6,7)/p+2/b34-25-;/t28-,35?;/m0./s1.
What are the key properties of (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid?
(Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid has a molecular weight of 674.67 g/mol, XLogP of 4.04, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(4-ethoxycarbonylphenyl)carbamoyl]-[1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-ylidene]azanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173172806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).