CID 161467626

C40H57BF2N4NaO7S2 — CID 161467626

IUPAC—
SMILESC1CCOC1.CCOC(=O)C(C#N)CCC(=N[S@](=O)C(C)(C)C)c1ccc(F)cc1.CCOC(=O)C(C#N)CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(F)cc1.[B].[H-].[Na+]
InChIInChI=1S/C18H25FN2O3S.C18H23FN2O3S.C4H8O.B.Na.H/c2*1-5-24-17(22)14(12-20)8-11-16(21-25(23)18(2,3)4)13-6-9-15(19)10-7-13;1-2-4-5-3-1;;;/h6-7,9-10,14,16,21H,5,8,11H2,1-4H3;6-7,9-10,14H,5,8,11H2,1-4H3;1-4H2;;;/q;;;;+1;-1/t14?,16-,25-;14?,25-;;;;/m11..../s1
InChIKeyWNJKOHSYPGUWDW-JPKBAPIZSA-N
MW841.85 g/mol
LogP4.49
Rot. Bonds15

About CID 161467626

CID 161467626 (PubChem CID 161467626) has the molecular formula C40H57BF2N4NaO7S2 and a molecular weight of 841.85 g/mol.

Molecular Properties

Compound NameCID 161467626
PubChem CID161467626
Molecular FormulaC40H57BF2N4NaO7S2
Molecular Weight841.85 g/mol
Exact Mass841.36
IUPAC Name—
SMILESC1CCOC1.CCOC(=O)C(C#N)CCC(=N[S@](=O)C(C)(C)C)c1ccc(F)cc1.CCOC(=O)C(C#N)CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(F)cc1.[B].[H-].[Na+]
InChIInChI=1S/C18H25FN2O3S.C18H23FN2O3S.C4H8O.B.Na.H/c2*1-5-24-17(22)14(12-20)8-11-16(21-25(23)18(2,3)4)13-6-9-15(19)10-7-13;1-2-4-5-3-1;;;/h6-7,9-10,14,16,21H,5,8,11H2,1-4H3;6-7,9-10,14H,5,8,11H2,1-4H3;1-4H2;;;/q;;;;+1;-1/t14?,16-,25-;14?,25-;;;;/m11..../s1
InChIKeyWNJKOHSYPGUWDW-JPKBAPIZSA-N
XLogP4.49
TPSA167.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500841.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate
CID 163478193
ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride
CID 158353438
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate
CID 129168904
CID 158244369
CID 158244369
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate
CID 71662115
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate
CID 58353383
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate
CID 159493673

Frequently Asked Questions

What is the IUPAC name of CID 161467626?
The IUPAC name of CID 161467626 (CID 161467626) is not available.
What is the SMILES notation for CID 161467626?
The canonical SMILES for CID 161467626 is C1CCOC1.CCOC(=O)C(C#N)CCC(=N[S@](=O)C(C)(C)C)c1ccc(F)cc1.CCOC(=O)C(C#N)CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(F)cc1.[B].[H-].[Na+].
What is the InChIKey of CID 161467626?
The InChIKey is WNJKOHSYPGUWDW-JPKBAPIZSA-N. The full InChI is InChI=1S/C18H25FN2O3S.C18H23FN2O3S.C4H8O.B.Na.H/c2*1-5-24-17(22)14(12-20)8-11-16(21-25(23)18(2,3)4)13-6-9-15(19)10-7-13;1-2-4-5-3-1;;;/h6-7,9-10,14,16,21H,5,8,11H2,1-4H3;6-7,9-10,14H,5,8,11H2,1-4H3;1-4H2;;;/q;;;;+1;-1/t14?,16-,25-;14?,25-;;;;/m11..../s1.
What are the key properties of CID 161467626?
CID 161467626 has a molecular weight of 841.85 g/mol, XLogP of 4.49, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161467626 is sourced from PubChem (CID 161467626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).