(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium

C22H29N6O2+ — CID 142270706

IUPAC(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium
SMILES[H]/N=C/C(=C\C)C(O)/[NH+]=C(\N)c1cc(NC(=O)C(CCN)c2ccccc2)ccc1N
InChIInChI=1S/C22H28N6O2/c1-2-14(13-24)21(29)28-20(26)18-12-16(8-9-19(18)25)27-22(30)17(10-11-23)15-6-4-3-5-7-15/h2-9,12-13,17,21,24,29H,10-11,23,25H2,1H3,(H2,26,28)(H,27,30)/p+1/b14-2+,24-13+
InChIKeyKZRZDLPFOSCVFI-VLUJNRADSA-O
MW409.51 g/mol
LogP0.04
Rot. Bonds9

About (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium

(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium (PubChem CID 142270706) has the molecular formula C22H29N6O2+ and a molecular weight of 409.51 g/mol. Its IUPAC name is (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium.

Molecular Properties

Compound Name(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium
PubChem CID142270706
Molecular FormulaC22H29N6O2+
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium
SMILES[H]/N=C/C(=C\C)C(O)/[NH+]=C(\N)c1cc(NC(=O)C(CCN)c2ccccc2)ccc1N
InChIInChI=1S/C22H28N6O2/c1-2-14(13-24)21(29)28-20(26)18-12-16(8-9-19(18)25)27-22(30)17(10-11-23)15-6-4-3-5-7-15/h2-9,12-13,17,21,24,29H,10-11,23,25H2,1H3,(H2,26,28)(H,27,30)/p+1/b14-2+,24-13+
InChIKeyKZRZDLPFOSCVFI-VLUJNRADSA-O
XLogP0.04
TPSA165.21 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 50.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270772
4-amino-N-[4-amino-3-[(4-methoxyphenyl)methyl]phenyl]-2-phenylbutanamide
CID 142270741
4-amino-N-cinnolin-6-yl-2-phenylbutanamide
CID 67950451
3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide
CID 142270647
2-chloro-5-(2-phenylbutanoylamino)benzamide
CID 42949295
4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide
CID 142270726
4-amino-N-(2-methylpropyl)-2-phenylbutanamide
CID 112515492
4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide
CID 142270818
N-(3-amino-4-methoxyphenyl)-2-phenylpentanamide;hydrochloride
CID 119419153
N-(4-amino-3-ethanimidoylphenyl)-2-cyclopropyl-2-phenylacetamide
CID 134567027
3-[[(2R)-2-phenylpentanoyl]amino]benzamide
CID 41260026
N-(4-bromo-3-methylphenyl)-2-phenylpentanamide
CID 16552824

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium?
The IUPAC name of (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium (CID 142270706) is (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium.
What is the SMILES notation for (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium?
The canonical SMILES for (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium is [H]/N=C/C(=C\C)C(O)/[NH+]=C(\N)c1cc(NC(=O)C(CCN)c2ccccc2)ccc1N.
What is the InChIKey of (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium?
The InChIKey is KZRZDLPFOSCVFI-VLUJNRADSA-O. The full InChI is InChI=1S/C22H28N6O2/c1-2-14(13-24)21(29)28-20(26)18-12-16(8-9-19(18)25)27-22(30)17(10-11-23)15-6-4-3-5-7-15/h2-9,12-13,17,21,24,29H,10-11,23,25H2,1H3,(H2,26,28)(H,27,30)/p+1/b14-2+,24-13+.
What are the key properties of (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium?
(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium has a molecular weight of 409.51 g/mol, XLogP of 0.04, 9 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium is sourced from PubChem (CID 142270706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).