(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride

C20H23ClN4O5 — CID 67222073

IUPAC(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(CO)cc3)C2=O)cc1
InChIInChI=1S/C20H22N4O5.ClH/c21-18(22)13-3-5-14(6-4-13)23-19(27)16(26)17-20(28)24(9-10-29-17)15-7-1-12(11-25)2-8-15;/h1-8,16-17,25-26H,9-11H2,(H3,21,22)(H,23,27);1H/t16-,17-;/m1./s1
InChIKeyLOJSVXUMOIEDHX-GBNZRNLASA-N
MW434.88 g/mol
LogP0.62
Rot. Bonds6

About (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride (PubChem CID 67222073) has the molecular formula C20H23ClN4O5 and a molecular weight of 434.88 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
PubChem CID67222073
Molecular FormulaC20H23ClN4O5
Molecular Weight434.88 g/mol
Exact Mass434.14
IUPAC Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(CO)cc3)C2=O)cc1
InChIInChI=1S/C20H22N4O5.ClH/c21-18(22)13-3-5-14(6-4-13)23-19(27)16(26)17-20(28)24(9-10-29-17)15-7-1-12(11-25)2-8-15;/h1-8,16-17,25-26H,9-11H2,(H3,21,22)(H,23,27);1H/t16-,17-;/m1./s1
InChIKeyLOJSVXUMOIEDHX-GBNZRNLASA-N
XLogP0.62
TPSA148.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 50.62
H-Bond Donors ≤ 55
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-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 140562852
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 140562942
(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)-3-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223354
(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-[4-(methylsulfanylamino)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 148606620
(2R)-N-(4-carbamimidoylphenyl)-2-[4-(4-cyclohexylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 46221305
(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
(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
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide
CID 58181550

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
The IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride (CID 67222073) is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride.
What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(CO)cc3)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
The InChIKey is LOJSVXUMOIEDHX-GBNZRNLASA-N. The full InChI is InChI=1S/C20H22N4O5.ClH/c21-18(22)13-3-5-14(6-4-13)23-19(27)16(26)17-20(28)24(9-10-29-17)15-7-1-12(11-25)2-8-15;/h1-8,16-17,25-26H,9-11H2,(H3,21,22)(H,23,27);1H/t16-,17-;/m1./s1.
What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride has a molecular weight of 434.88 g/mol, XLogP of 0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 67222073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).