(E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid

C24H25N5O3 — CID 171501406

IUPAC(E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid
SMILESC/N=C/C(=C(\N)C(=O)O)N(Cc1ccc2ccc(C)nc2c1)C(=O)CCc1ccccn1
InChIInChI=1S/C24H25N5O3/c1-16-6-8-18-9-7-17(13-20(18)28-16)15-29(21(14-26-2)23(25)24(31)32)22(30)11-10-19-5-3-4-12-27-19/h3-9,12-14H,10-11,15,25H2,1-2H3,(H,31,32)/b23-21+,26-14+
InChIKeyWXRWJMOOJUXZSV-QDABFYFFSA-N
MW431.50 g/mol
LogP2.86
Rot. Bonds8

About (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid

(E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid (PubChem CID 171501406) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid
PubChem CID171501406
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name(E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid
SMILESC/N=C/C(=C(\N)C(=O)O)N(Cc1ccc2ccc(C)nc2c1)C(=O)CCc1ccccn1
InChIInChI=1S/C24H25N5O3/c1-16-6-8-18-9-7-17(13-20(18)28-16)15-29(21(14-26-2)23(25)24(31)32)22(30)11-10-19-5-3-4-12-27-19/h3-9,12-14H,10-11,15,25H2,1-2H3,(H,31,32)/b23-21+,26-14+
InChIKeyWXRWJMOOJUXZSV-QDABFYFFSA-N
XLogP2.86
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid?
The IUPAC name of (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid (CID 171501406) is (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid is C/N=C/C(=C(\N)C(=O)O)N(Cc1ccc2ccc(C)nc2c1)C(=O)CCc1ccccn1.
What is the InChIKey of (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid?
The InChIKey is WXRWJMOOJUXZSV-QDABFYFFSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-16-6-8-18-9-7-17(13-20(18)28-16)15-29(21(14-26-2)23(25)24(31)32)22(30)11-10-19-5-3-4-12-27-19/h3-9,12-14H,10-11,15,25H2,1-2H3,(H,31,32)/b23-21+,26-14+.
What are the key properties of (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid?
(E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid has a molecular weight of 431.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-4-methylimino-3-[(2-methylquinolin-7-yl)methyl-(3-pyridin-2-ylpropanoyl)amino]but-2-enoic acid is sourced from PubChem (CID 171501406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).