(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide

C23H27FN4O5 — CID 87314869

IUPAC(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide
SMILESCC(C)(C)c1ccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(/C(N)=N/O)cc3F)C2=O)cc1
InChIInChI=1S/C23H27FN4O5/c1-23(2,3)14-5-7-15(8-6-14)28-10-11-33-19(22(28)31)18(29)21(30)26-17-9-4-13(12-16(17)24)20(25)27-32/h4-9,12,18-19,29,32H,10-11H2,1-3H3,(H2,25,27)(H,26,30)/t18-,19-/m1/s1
InChIKeyHOLSWSJLXAVEHP-RTBURBONSA-N
MW458.49 g/mol
LogP1.95
Rot. Bonds5

About (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide

(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide (PubChem CID 87314869) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide
PubChem CID87314869
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide
SMILESCC(C)(C)c1ccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(/C(N)=N/O)cc3F)C2=O)cc1
InChIInChI=1S/C23H27FN4O5/c1-23(2,3)14-5-7-15(8-6-14)28-10-11-33-19(22(28)31)18(29)21(30)26-17-9-4-13(12-16(17)24)20(25)27-32/h4-9,12,18-19,29,32H,10-11H2,1-3H3,(H2,25,27)(H,26,30)/t18-,19-/m1/s1
InChIKeyHOLSWSJLXAVEHP-RTBURBONSA-N
XLogP1.95
TPSA137.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide?
The IUPAC name of (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide (CID 87314869) is (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide.
What is the SMILES notation for (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide?
The canonical SMILES for (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide is CC(C)(C)c1ccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(/C(N)=N/O)cc3F)C2=O)cc1.
What is the InChIKey of (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide?
The InChIKey is HOLSWSJLXAVEHP-RTBURBONSA-N. The full InChI is InChI=1S/C23H27FN4O5/c1-23(2,3)14-5-7-15(8-6-14)28-10-11-33-19(22(28)31)18(29)21(30)26-17-9-4-13(12-16(17)24)20(25)27-32/h4-9,12,18-19,29,32H,10-11H2,1-3H3,(H2,25,27)(H,26,30)/t18-,19-/m1/s1.
What are the key properties of (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide?
(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide has a molecular weight of 458.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide is sourced from PubChem (CID 87314869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).