(2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium

C26H42N3O2Y- — CID 161248668

IUPAC(2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium
SMILESCC.CC.[CH2-]C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C)c1.[Y]
InChIInChI=1S/C22H30N3O2.2C2H6.Y/c1-3-19(23)22(27)25-20(13-17-9-5-4-6-10-17)21(26)15-24-14-18-11-7-8-16(2)12-18;2*1-2;/h4-12,19-21,24,26H,1,3,13-15,23H2,2H3,(H,25,27);2*1-2H3;/q-1;;;/t19-,20+,21-;;;/m1.../s1
InChIKeyAZIRGQKUCCILFO-QTNNUPOUSA-N
MW517.55 g/mol
LogP3.77
Rot. Bonds10

About (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium

(2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium (PubChem CID 161248668) has the molecular formula C26H42N3O2Y- and a molecular weight of 517.55 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium
PubChem CID161248668
Molecular FormulaC26H42N3O2Y-
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name(2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium
SMILESCC.CC.[CH2-]C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C)c1.[Y]
InChIInChI=1S/C22H30N3O2.2C2H6.Y/c1-3-19(23)22(27)25-20(13-17-9-5-4-6-10-17)21(26)15-24-14-18-11-7-8-16(2)12-18;2*1-2;/h4-12,19-21,24,26H,1,3,13-15,23H2,2H3,(H,25,27);2*1-2H3;/q-1;;;/t19-,20+,21-;;;/m1.../s1
InChIKeyAZIRGQKUCCILFO-QTNNUPOUSA-N
XLogP3.77
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
2-amino-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 21085481
(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 57487506
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide
CID 139979453
(1R)-2-[(3-methylphenyl)methylamino]-1-phenylethanol
CID 51681134
2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318
3-(4,5-dimethylfuran-2-carbonyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 57487687
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium?
The IUPAC name of (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium (CID 161248668) is (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium.
What is the SMILES notation for (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium?
The canonical SMILES for (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium is CC.CC.[CH2-]C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C)c1.[Y].
What is the InChIKey of (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium?
The InChIKey is AZIRGQKUCCILFO-QTNNUPOUSA-N. The full InChI is InChI=1S/C22H30N3O2.2C2H6.Y/c1-3-19(23)22(27)25-20(13-17-9-5-4-6-10-17)21(26)15-24-14-18-11-7-8-16(2)12-18;2*1-2;/h4-12,19-21,24,26H,1,3,13-15,23H2,2H3,(H,25,27);2*1-2H3;/q-1;;;/t19-,20+,21-;;;/m1.../s1.
What are the key properties of (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium?
(2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium has a molecular weight of 517.55 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium is sourced from PubChem (CID 161248668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).