(2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride

C27H28Cl2N3O2+ — CID 66963994

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride
SMILESC[n+]1ccc(C=Cc2ccc(NC(=O)[C@@H](N)Cc3ccc(O)cc3)cc2)c2ccccc21.Cl.Cl
InChIInChI=1S/C27H25N3O2.2ClH/c1-30-17-16-21(24-4-2-3-5-26(24)30)11-6-19-7-12-22(13-8-19)29-27(32)25(28)18-20-9-14-23(31)15-10-20;;/h2-17,25,31H,18,28H2,1H3;2*1H/p+1/t25-;;/m0../s1
InChIKeyLVWJZHFLNZWAHV-WLOLSGMKSA-O
MW497.45 g/mol
LogP4.89
Rot. Bonds6

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride (PubChem CID 66963994) has the molecular formula C27H28Cl2N3O2+ and a molecular weight of 497.45 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride
PubChem CID66963994
Molecular FormulaC27H28Cl2N3O2+
Molecular Weight497.45 g/mol
Exact Mass496.16
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride
SMILESC[n+]1ccc(C=Cc2ccc(NC(=O)[C@@H](N)Cc3ccc(O)cc3)cc2)c2ccccc21.Cl.Cl
InChIInChI=1S/C27H25N3O2.2ClH/c1-30-17-16-21(24-4-2-3-5-26(24)30)11-6-19-7-12-22(13-8-19)29-27(32)25(28)18-20-9-14-23(31)15-10-20;;/h2-17,25,31H,18,28H2,1H3;2*1H/p+1/t25-;;/m0../s1
InChIKeyLVWJZHFLNZWAHV-WLOLSGMKSA-O
XLogP4.89
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide
CID 66963673
2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174647077
2-amino-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 76891904
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(4-methylsulfanylphenyl)propanamide
CID 104904568
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
(2R)-2-amino-N-(4-hydroxy-3-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104905420
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
(2S)-2-amino-N-(2-ethylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 61149131
(2R)-2-amino-N-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride (CID 66963994) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride is C[n+]1ccc(C=Cc2ccc(NC(=O)[C@@H](N)Cc3ccc(O)cc3)cc2)c2ccccc21.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride?
The InChIKey is LVWJZHFLNZWAHV-WLOLSGMKSA-O. The full InChI is InChI=1S/C27H25N3O2.2ClH/c1-30-17-16-21(24-4-2-3-5-26(24)30)11-6-19-7-12-22(13-8-19)29-27(32)25(28)18-20-9-14-23(31)15-10-20;;/h2-17,25,31H,18,28H2,1H3;2*1H/p+1/t25-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride has a molecular weight of 497.45 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride is sourced from PubChem (CID 66963994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).