(2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide

C24H27N5O5 — CID 50995939

IUPAC(2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)N4CCC4)c3C)C2=O)cc1
InChIInChI=1S/C24H27N5O5/c1-14-17(23(32)28-10-3-11-28)4-2-5-18(14)29-12-13-34-20(24(29)33)19(30)22(31)27-16-8-6-15(7-9-16)21(25)26/h2,4-9,19-20,30H,3,10-13H2,1H3,(H3,25,26)(H,27,31)/t19-,20-/m1/s1
InChIKeyKMIYIWDEVRWERF-WOJBJXKFSA-N
MW465.51 g/mol
LogP0.86
Rot. Bonds6

About (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide

(2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide (PubChem CID 50995939) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide
PubChem CID50995939
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name(2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)N4CCC4)c3C)C2=O)cc1
InChIInChI=1S/C24H27N5O5/c1-14-17(23(32)28-10-3-11-28)4-2-5-18(14)29-12-13-34-20(24(29)33)19(30)22(31)27-16-8-6-15(7-9-16)21(25)26/h2,4-9,19-20,30H,3,10-13H2,1H3,(H3,25,26)(H,27,31)/t19-,20-/m1/s1
InChIKeyKMIYIWDEVRWERF-WOJBJXKFSA-N
XLogP0.86
TPSA149.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.86
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'}

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Related Compounds

N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-propan-2-yloxyphenyl)morpholin-2-yl]acetamide
CID 140562856
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181373
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223464
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-(ethylamino)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181485
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
CID 67222053
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(methylsulfanylamino)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 148606620
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 140562852
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223354
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222073
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide
CID 58181784
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[3-(methanesulfonamido)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222118

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide?
The IUPAC name of (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide (CID 50995939) is (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide.
What is the SMILES notation for (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide?
The canonical SMILES for (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)N4CCC4)c3C)C2=O)cc1.
What is the InChIKey of (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide?
The InChIKey is KMIYIWDEVRWERF-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-14-17(23(32)28-10-3-11-28)4-2-5-18(14)29-12-13-34-20(24(29)33)19(30)22(31)27-16-8-6-15(7-9-16)21(25)26/h2,4-9,19-20,30H,3,10-13H2,1H3,(H3,25,26)(H,27,31)/t19-,20-/m1/s1.
What are the key properties of (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide?
(2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide has a molecular weight of 465.51 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide is sourced from PubChem (CID 50995939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).