sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide

C33H35Br2F2N16NaO8 — CID 158471700

IUPACsodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide
SMILESN/C(=N\CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CC1.N/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CC1.[Na+].[OH-]
InChIInChI=1S/C17H16BrFN8O4.C16H18BrFN8O3.Na.H2O/c18-10-7-9(3-4-11(10)19)27-14(26-30-17(27)29)12-13(25-31-24-12)21-5-6-22-16(20)23-15(28)8-1-2-8;17-10-7-9(3-4-11(10)18)22-14(24-28)12-13(26-29-25-12)20-5-6-21-16(19)23-15(27)8-1-2-8;;/h3-4,7-8H,1-2,5-6H2,(H,21,25)(H3,20,22,23,28);3-4,7-8,28H,1-2,5-6H2,(H,20,26)(H,22,24)(H3,19,21,23,27);;1H2/q;;+1;/p-1
InChIKeyHGKQHECIWVFJAX-UHFFFAOYSA-M
MW1004.54 g/mol
LogP-0.86
Rot. Bonds14

About sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide

sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide (PubChem CID 158471700) has the molecular formula C33H35Br2F2N16NaO8 and a molecular weight of 1004.54 g/mol. Its IUPAC name is sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide.

Molecular Properties

Compound Namesodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide
PubChem CID158471700
Molecular FormulaC33H35Br2F2N16NaO8
Molecular Weight1004.54 g/mol
Exact Mass1002.11
IUPAC Namesodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide
SMILESN/C(=N\CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CC1.N/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CC1.[Na+].[OH-]
InChIInChI=1S/C17H16BrFN8O4.C16H18BrFN8O3.Na.H2O/c18-10-7-9(3-4-11(10)19)27-14(26-30-17(27)29)12-13(25-31-24-12)21-5-6-22-16(20)23-15(28)8-1-2-8;17-10-7-9(3-4-11(10)18)22-14(24-28)12-13(26-29-25-12)20-5-6-21-16(19)23-15(27)8-1-2-8;;/h3-4,7-8H,1-2,5-6H2,(H,21,25)(H3,20,22,23,28);3-4,7-8,28H,1-2,5-6H2,(H,20,26)(H,22,24)(H3,19,21,23,27);;1H2/q;;+1;/p-1
InChIKeyHGKQHECIWVFJAX-UHFFFAOYSA-M
XLogP-0.86
TPSA359.51 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.54
LogP ≤ 5-0.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide with MolForge

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Related Compounds

4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298245
N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide
CID 146427636
N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclohexanecarboxamide
CID 146427659
[4-[3-[[Amino-(cyclohexanecarbonylamino)methylidene]amino]propylamino]-1,2,5-oxadiazole-3-carboximidoyl]-(3-bromo-4-fluorophenyl)carbamic acid
CID 146427660
N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide
CID 146427675
N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide
CID 146427688
N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
CID 146427718
N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide
CID 146427723
N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclopropylacetamide
CID 146427724
N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclobutanecarboxamide
CID 146427726
N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-cyclohexylacetamide
CID 146427731
N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclopropanecarboxamide
CID 146427735

Frequently Asked Questions

What is the IUPAC name of sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide?
The IUPAC name of sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide (CID 158471700) is sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide.
What is the SMILES notation for sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide?
The canonical SMILES for sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide is N/C(=N\CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CC1.N/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)C1CC1.[Na+].[OH-].
What is the InChIKey of sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide?
The InChIKey is HGKQHECIWVFJAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16BrFN8O4.C16H18BrFN8O3.Na.H2O/c18-10-7-9(3-4-11(10)19)27-14(26-30-17(27)29)12-13(25-31-24-12)21-5-6-22-16(20)23-15(28)8-1-2-8;17-10-7-9(3-4-11(10)18)22-14(24-28)12-13(26-29-25-12)20-5-6-21-16(19)23-15(27)8-1-2-8;;/h3-4,7-8H,1-2,5-6H2,(H,21,25)(H3,20,22,23,28);3-4,7-8,28H,1-2,5-6H2,(H,20,26)(H,22,24)(H3,19,21,23,27);;1H2/q;;+1;/p-1.
What are the key properties of sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide?
sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide has a molecular weight of 1004.54 g/mol, XLogP of -0.86, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;N-[N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]cyclopropanecarboxamide;hydroxide is sourced from PubChem (CID 158471700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).