methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate

C56H60N6O8+2 — CID 91054558

IUPACmethyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate
SMILES[H]/N=C(\C)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3cc[n+](O)cc3)cc2)c1.[H]/N=C(\C)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3ccc[n+](O)c3)cc2)c1
InChIInChI=1S/2C28H30N3O4/c1-19(29)23-7-3-6-20(16-23)17-25(28(33)35-2)26-9-5-15-31(26)27(32)22-12-10-21(11-13-22)24-8-4-14-30(34)18-24;1-19(29)24-6-3-5-20(17-24)18-25(28(33)35-2)26-7-4-14-31(26)27(32)23-10-8-21(9-11-23)22-12-15-30(34)16-13-22/h3-4,6-8,10-14,16,18,25-26,29,34H,5,9,15,17H2,1-2H3;3,5-6,8-13,15-17,25-26,29,34H,4,7,14,18H2,1-2H3/q2*+1/b2*29-19+
InChIKeyRQHWUOQYNDVRDL-MPWCJLCFSA-N
MW945.13 g/mol
LogP7.81
Rot. Bonds14

About methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate

methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate (PubChem CID 91054558) has the molecular formula C56H60N6O8+2 and a molecular weight of 945.13 g/mol. Its IUPAC name is methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate
PubChem CID91054558
Molecular FormulaC56H60N6O8+2
Molecular Weight945.13 g/mol
Exact Mass944.45
IUPAC Namemethyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate
SMILES[H]/N=C(\C)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3cc[n+](O)cc3)cc2)c1.[H]/N=C(\C)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3ccc[n+](O)c3)cc2)c1
InChIInChI=1S/2C28H30N3O4/c1-19(29)23-7-3-6-20(16-23)17-25(28(33)35-2)26-9-5-15-31(26)27(32)22-12-10-21(11-13-22)24-8-4-14-30(34)18-24;1-19(29)24-6-3-5-20(17-24)18-25(28(33)35-2)26-7-4-14-31(26)27(32)23-10-8-21(9-11-23)22-12-15-30(34)16-13-22/h3-4,6-8,10-14,16,18,25-26,29,34H,5,9,15,17H2,1-2H3;3,5-6,8-13,15-17,25-26,29,34H,4,7,14,18H2,1-2H3/q2*+1/b2*29-19+
InChIKeyRQHWUOQYNDVRDL-MPWCJLCFSA-N
XLogP7.81
TPSA189.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.13
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-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate with MolForge

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Related Compounds

Otamixaban
CID 5496659
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 44290560
Methyl-3-(4'-N-oxopyridylphenoyl)-3-methyl-2-(M-amidinobenzyl)-propionate
CID 6323322
Methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 4631610
Methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid
CID 87754743
bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)
CID 142643132
Copper;oxidanium;bis(4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylate);bis(pyridine)
CID 168345105
Dioxidanium;ZINC;bis(4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylate);bis(pyridine)
CID 168345106
Dioxidanium;cadmium(2+);bis(4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylate);bis(pyridine)
CID 168345107
[Amino-[3-[2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium
CID 4631609
Methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-2-ylbenzoyl)pyrrolidin-2-yl]propanoate
CID 9890283
Methyl 3-(3-carbamimidoylphenyl)-2-[1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]propanoate
CID 9955706

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate?
The IUPAC name of methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate (CID 91054558) is methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate.
What is the SMILES notation for methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate?
The canonical SMILES for methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate is [H]/N=C(\C)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3cc[n+](O)cc3)cc2)c1.[H]/N=C(\C)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2ccc(-c3ccc[n+](O)c3)cc2)c1.
What is the InChIKey of methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate?
The InChIKey is RQHWUOQYNDVRDL-MPWCJLCFSA-N. The full InChI is InChI=1S/2C28H30N3O4/c1-19(29)23-7-3-6-20(16-23)17-25(28(33)35-2)26-9-5-15-31(26)27(32)22-12-10-21(11-13-22)24-8-4-14-30(34)18-24;1-19(29)24-6-3-5-20(17-24)18-25(28(33)35-2)26-7-4-14-31(26)27(32)23-10-8-21(9-11-23)22-12-15-30(34)16-13-22/h3-4,6-8,10-14,16,18,25-26,29,34H,5,9,15,17H2,1-2H3;3,5-6,8-13,15-17,25-26,29,34H,4,7,14,18H2,1-2H3/q2*+1/b2*29-19+.
What are the key properties of methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate?
methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate has a molecular weight of 945.13 g/mol, XLogP of 7.81, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(3-ethanimidoylphenyl)-2-[1-[4-(1-hydroxypyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 91054558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).