methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate

C26H27N3O4 — CID 20708174

IUPACmethyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
SMILES[H]/N=C(\C)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+]([O-])c3)cc2)c1
InChIInChI=1S/C26H27N3O4/c1-17(27)22-7-4-6-19(14-22)15-24(26(31)33-3)18(2)28-25(30)21-11-9-20(10-12-21)23-8-5-13-29(32)16-23/h4-14,16,18,24,27H,15H2,1-3H3,(H,28,30)/b27-17+
InChIKeySXOVNBNTZPOPEJ-WPWMEQJKSA-N
MW445.52 g/mol
LogP3.52
Rot. Bonds8

About methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate

methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate (PubChem CID 20708174) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
PubChem CID20708174
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namemethyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
SMILES[H]/N=C(\C)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+]([O-])c3)cc2)c1
InChIInChI=1S/C26H27N3O4/c1-17(27)22-7-4-6-19(14-22)15-24(26(31)33-3)18(2)28-25(30)21-11-9-20(10-12-21)23-8-5-13-29(32)16-23/h4-14,16,18,24,27H,15H2,1-3H3,(H,28,30)/b27-17+
InChIKeySXOVNBNTZPOPEJ-WPWMEQJKSA-N
XLogP3.52
TPSA106.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708053
methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
CID 157270777
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate
CID 20708209
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 20708047
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335
[amino-[3-[2-methoxycarbonyl-3-[(4-pyridin-4-ylbenzoyl)amino]butyl]phenyl]methylidene]azanium
CID 59383588
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090
methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10651783

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate (CID 20708174) is methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate is [H]/N=C(\C)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+]([O-])c3)cc2)c1.
What is the InChIKey of methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate?
The InChIKey is SXOVNBNTZPOPEJ-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17(27)22-7-4-6-19(14-22)15-24(26(31)33-3)18(2)28-25(30)21-11-9-20(10-12-21)23-8-5-13-29(32)16-23/h4-14,16,18,24,27H,15H2,1-3H3,(H,28,30)/b27-17+.
What are the key properties of methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate?
methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate has a molecular weight of 445.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 20708174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).