(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide

C23H27FN4O4 — CID 58181818

IUPAC(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)c(F)c1
InChIInChI=1S/C23H27FN4O4/c1-23(2,3)14-5-7-15(8-6-14)28-10-11-32-19(22(28)31)18(29)21(30)27-17-9-4-13(20(25)26)12-16(17)24/h4-9,12,18-19,29H,10-11H2,1-3H3,(H3,25,26)(H,27,30)/t18-,19-/m1/s1
InChIKeyYRRLJODQLNZJFI-RTBURBONSA-N
MW442.49 g/mol
LogP2.14
Rot. Bonds5

About (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide

(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide (PubChem CID 58181818) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide
PubChem CID58181818
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)c(F)c1
InChIInChI=1S/C23H27FN4O4/c1-23(2,3)14-5-7-15(8-6-14)28-10-11-32-19(22(28)31)18(29)21(30)27-17-9-4-13(20(25)26)12-16(17)24/h4-9,12,18-19,29H,10-11H2,1-3H3,(H3,25,26)(H,27,30)/t18-,19-/m1/s1
InChIKeyYRRLJODQLNZJFI-RTBURBONSA-N
XLogP2.14
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide?
The IUPAC name of (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide (CID 58181818) is (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide.
What is the SMILES notation for (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide?
The canonical SMILES for (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)c(F)c1.
What is the InChIKey of (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide?
The InChIKey is YRRLJODQLNZJFI-RTBURBONSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-23(2,3)14-5-7-15(8-6-14)28-10-11-32-19(22(28)31)18(29)21(30)27-17-9-4-13(20(25)26)12-16(17)24/h4-9,12,18-19,29H,10-11H2,1-3H3,(H3,25,26)(H,27,30)/t18-,19-/m1/s1.
What are the key properties of (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide?
(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide has a molecular weight of 442.49 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-(4-carbamimidoyl-2-fluorophenyl)-2-hydroxyacetamide is sourced from PubChem (CID 58181818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).