(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

C31H36N4O6+2 — CID 87848777

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
SMILESCCOC(=O)c1ccc(NC(=O)/[N+](=C2/CC[N+](C)(Cc3ccc(O)cc3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C31H34N4O6/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/h4-15,28H,3,16-20H2,1-2H3,(H3-2,32,33,36,37,38,39,40)/p+2/b34-25-/t28-,35?/m0/s1
InChIKeyVFVRJRUIGKDRGV-CJCUHWAMSA-P
MW560.65 g/mol
LogP3.41
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

(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 (PubChem CID 87848777) has the molecular formula C31H36N4O6+2 and a molecular weight of 560.65 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.

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
PubChem CID87848777
Molecular FormulaC31H36N4O6+2
Molecular Weight560.65 g/mol
Exact Mass560.26
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
SMILESCCOC(=O)c1ccc(NC(=O)/[N+](=C2/CC[N+](C)(Cc3ccc(O)cc3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C31H34N4O6/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/h4-15,28H,3,16-20H2,1-2H3,(H3-2,32,33,36,37,38,39,40)/p+2/b34-25-/t28-,35?/m0/s1
InChIKeyVFVRJRUIGKDRGV-CJCUHWAMSA-P
XLogP3.41
TPSA141.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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?
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 (CID 87848777) 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.
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?
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 is CCOC(=O)c1ccc(NC(=O)/[N+](=C2/CC[N+](C)(Cc3ccc(O)cc3)C2)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.
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?
The InChIKey is VFVRJRUIGKDRGV-CJCUHWAMSA-P. The full InChI is InChI=1S/C31H34N4O6/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/h4-15,28H,3,16-20H2,1-2H3,(H3-2,32,33,36,37,38,39,40)/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?
(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 has a molecular weight of 560.65 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 87848777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).