(2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid

C25H28N4O5 — CID 174502452

IUPAC(2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid
SMILES[H]/N=C(/C(=O)Cc1cccc(OCc2nn(Cc3ccccc3)c(=O)n2CC)c1)[C@@H](CC)C(=O)O
InChIInChI=1S/C25H28N4O5/c1-3-20(24(31)32)23(26)21(30)14-18-11-8-12-19(13-18)34-16-22-27-29(25(33)28(22)4-2)15-17-9-6-5-7-10-17/h5-13,20,26H,3-4,14-16H2,1-2H3,(H,31,32)/b26-23+/t20-/m1/s1
InChIKeyWCXXHPLESZTESN-UAPGPWSHSA-N
MW464.52 g/mol
LogP2.93
Rot. Bonds12

About (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid

(2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid (PubChem CID 174502452) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid
PubChem CID174502452
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name(2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid
SMILES[H]/N=C(/C(=O)Cc1cccc(OCc2nn(Cc3ccccc3)c(=O)n2CC)c1)[C@@H](CC)C(=O)O
InChIInChI=1S/C25H28N4O5/c1-3-20(24(31)32)23(26)21(30)14-18-11-8-12-19(13-18)34-16-22-27-29(25(33)28(22)4-2)15-17-9-6-5-7-10-17/h5-13,20,26H,3-4,14-16H2,1-2H3,(H,31,32)/b26-23+/t20-/m1/s1
InChIKeyWCXXHPLESZTESN-UAPGPWSHSA-N
XLogP2.93
TPSA127.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
CID 174621925
5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
CID 11372453
2-(3-ethoxyphenyl)acetyl chloride
CID 22994163
2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10114690
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
N-oxido-2-(3-phenylmethoxyphenyl)-N-(1-phenylpropan-2-yl)acetamide
CID 21281069
2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10161534
3-[3-[4-imino-6-[4-[(2-methylphenyl)methoxy]phenyl]-5-oxohexan-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 174446018
2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one
CID 158994371
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
2-[(3-phenylmethoxyphenyl)methyl]pentanoic acid
CID 84752879
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid?
The IUPAC name of (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid (CID 174502452) is (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid.
What is the SMILES notation for (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid?
The canonical SMILES for (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid is [H]/N=C(/C(=O)Cc1cccc(OCc2nn(Cc3ccccc3)c(=O)n2CC)c1)[C@@H](CC)C(=O)O.
What is the InChIKey of (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid?
The InChIKey is WCXXHPLESZTESN-UAPGPWSHSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-3-20(24(31)32)23(26)21(30)14-18-11-8-12-19(13-18)34-16-22-27-29(25(33)28(22)4-2)15-17-9-6-5-7-10-17/h5-13,20,26H,3-4,14-16H2,1-2H3,(H,31,32)/b26-23+/t20-/m1/s1.
What are the key properties of (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid?
(2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid has a molecular weight of 464.52 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid is sourced from PubChem (CID 174502452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).