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

C52H54N6O7 — CID 54501859

IUPACmethyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
SMILES[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+]([O-])c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C26H27N3O4.C26H27N3O3/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;1-17(27)23-6-4-5-19(15-23)16-24(26(31)32-3)18(2)29-25(30)22-9-7-20(8-10-22)21-11-13-28-14-12-21/h4-14,16,18,24,27H,15H2,1-3H3,(H,28,30);4-15,18,24,27H,16H2,1-3H3,(H,29,30)/b2*27-17+/t2*18?,24-/m11/s1
InChIKeyYCZJHQTYLSHHPD-PXJILNMTSA-N
MW875.04 g/mol
LogP7.81
Rot. Bonds16

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

methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate (PubChem CID 54501859) has the molecular formula C52H54N6O7 and a molecular weight of 875.04 g/mol. Its IUPAC name is methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
PubChem CID54501859
Molecular FormulaC52H54N6O7
Molecular Weight875.04 g/mol
Exact Mass874.41
IUPAC Namemethyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
SMILES[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+]([O-])c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C26H27N3O4.C26H27N3O3/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;1-17(27)23-6-4-5-19(15-23)16-24(26(31)32-3)18(2)29-25(30)22-9-7-20(8-10-22)21-11-13-28-14-12-21/h4-14,16,18,24,27H,15H2,1-3H3,(H,28,30);4-15,18,24,27H,16H2,1-3H3,(H,29,30)/b2*27-17+/t2*18?,24-/m11/s1
InChIKeyYCZJHQTYLSHHPD-PXJILNMTSA-N
XLogP7.81
TPSA198.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.04
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate with MolForge

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Related Compounds

Otamixaban
CID 5496659
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-4-yl-benzoylamino)-butyric acid methyl ester
CID 10094219
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-2-yl-benzoylamino)-butyric acid methyl ester
CID 44291046
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-2-yl)benzoyl]amino]butanoate
CID 44291050
3-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 44291049
2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 20707887
4-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 44290569
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-yl-benzoylamino)-butyric acid methyl ester
CID 44291034
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 44290560
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134475013
N-[(1-methylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134475020
methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 139400391

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
The IUPAC name of methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate (CID 54501859) is methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
The canonical SMILES for methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate is [H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccc[n+]([O-])c3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
The InChIKey is YCZJHQTYLSHHPD-PXJILNMTSA-N. The full InChI is InChI=1S/C26H27N3O4.C26H27N3O3/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;1-17(27)23-6-4-5-19(15-23)16-24(26(31)32-3)18(2)29-25(30)22-9-7-20(8-10-22)21-11-13-28-14-12-21/h4-14,16,18,24,27H,15H2,1-3H3,(H,28,30);4-15,18,24,27H,16H2,1-3H3,(H,29,30)/b2*27-17+/t2*18?,24-/m11/s1.
What are the key properties of methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate has a molecular weight of 875.04 g/mol, XLogP of 7.81, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate is sourced from PubChem (CID 54501859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).