(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

C19H18F2N4O4 — CID 58181415

IUPAC(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(F)c3)C2=O)cc1
InChIInChI=1S/C19H18F2N4O4/c20-11-7-12(21)9-14(8-11)25-5-6-29-16(19(25)28)15(26)18(27)24-13-3-1-10(2-4-13)17(22)23/h1-4,7-9,15-16,26H,5-6H2,(H3,22,23)(H,24,27)/t15-,16-/m1/s1
InChIKeyQQYDSEDSQFHSBC-HZPDHXFCSA-N
MW404.37 g/mol
LogP0.98
Rot. Bonds5

About (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide (PubChem CID 58181415) has the molecular formula C19H18F2N4O4 and a molecular weight of 404.37 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
PubChem CID58181415
Molecular FormulaC19H18F2N4O4
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(F)c3)C2=O)cc1
InChIInChI=1S/C19H18F2N4O4/c20-11-7-12(21)9-14(8-11)25-5-6-29-16(19(25)28)15(26)18(27)24-13-3-1-10(2-4-13)17(22)23/h1-4,7-9,15-16,26H,5-6H2,(H3,22,23)(H,24,27)/t15-,16-/m1/s1
InChIKeyQQYDSEDSQFHSBC-HZPDHXFCSA-N
XLogP0.98
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 50.98
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)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide (CID 58181415) is (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(F)c3)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The InChIKey is QQYDSEDSQFHSBC-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H18F2N4O4/c20-11-7-12(21)9-14(8-11)25-5-6-29-16(19(25)28)15(26)18(27)24-13-3-1-10(2-4-13)17(22)23/h1-4,7-9,15-16,26H,5-6H2,(H3,22,23)(H,24,27)/t15-,16-/m1/s1.
What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide has a molecular weight of 404.37 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58181415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).