(2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide

C24H27N5O5 — CID 58181669

IUPAC(2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)C(=O)N(C)C4)C2=O)c(CC)c1
InChIInChI=1S/C24H27N5O5/c1-3-13-10-14(21(25)26)5-7-18(13)27-22(31)19(30)20-24(33)29(8-9-34-20)16-6-4-15-12-28(2)23(32)17(15)11-16/h4-7,10-11,19-20,30H,3,8-9,12H2,1-2H3,(H3,25,26)(H,27,31)/t19-,20-/m1/s1
InChIKeyNZRHCNZQAKSUAM-WOJBJXKFSA-N
MW465.51 g/mol
LogP0.85
Rot. Bonds6

About (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide

(2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide (PubChem CID 58181669) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide
PubChem CID58181669
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name(2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)C(=O)N(C)C4)C2=O)c(CC)c1
InChIInChI=1S/C24H27N5O5/c1-3-13-10-14(21(25)26)5-7-18(13)27-22(31)19(30)20-24(33)29(8-9-34-20)16-6-4-15-12-28(2)23(32)17(15)11-16/h4-7,10-11,19-20,30H,3,8-9,12H2,1-2H3,(H3,25,26)(H,27,31)/t19-,20-/m1/s1
InChIKeyNZRHCNZQAKSUAM-WOJBJXKFSA-N
XLogP0.85
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 ≤ 50.85
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

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide
CID 58181928
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 140562852
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-(ethylamino)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181485
[2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
CID 67221597
N-[4-(aminomethyl)phenyl]-2-hydroxy-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide
CID 67221522
(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)-4-[3-(methanesulfonamido)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222118
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 67222689
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(methylsulfanylamino)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 148606620
(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)-3-oxo-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)morpholin-2-yl]acetamide;hydrochloride
CID 67222881

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide?
The IUPAC name of (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide (CID 58181669) is (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide.
What is the SMILES notation for (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide?
The canonical SMILES for (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)C(=O)N(C)C4)C2=O)c(CC)c1.
What is the InChIKey of (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide?
The InChIKey is NZRHCNZQAKSUAM-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-3-13-10-14(21(25)26)5-7-18(13)27-22(31)19(30)20-24(33)29(8-9-34-20)16-6-4-15-12-28(2)23(32)17(15)11-16/h4-7,10-11,19-20,30H,3,8-9,12H2,1-2H3,(H3,25,26)(H,27,31)/t19-,20-/m1/s1.
What are the key properties of (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide?
(2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide has a molecular weight of 465.51 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoyl-2-ethylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide is sourced from PubChem (CID 58181669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).