(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride

C22H27ClN4O4 — CID 67222053

IUPAC(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H26N4O4.ClH/c1-13(2)14-5-9-17(10-6-14)26-11-12-30-19(22(26)29)18(27)21(28)25-16-7-3-15(4-8-16)20(23)24;/h3-10,13,18-19,27H,11-12H2,1-2H3,(H3,23,24)(H,25,28);1H/t18-,19-;/m1./s1
InChIKeyIWBPWYMEIAUAFE-STYNFMPRSA-N
MW446.94 g/mol
LogP2.25
Rot. Bonds6

About (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride (PubChem CID 67222053) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
PubChem CID67222053
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H26N4O4.ClH/c1-13(2)14-5-9-17(10-6-14)26-11-12-30-19(22(26)29)18(27)21(28)25-16-7-3-15(4-8-16)20(23)24;/h3-10,13,18-19,27H,11-12H2,1-2H3,(H3,23,24)(H,25,28);1H/t18-,19-;/m1./s1
InChIKeyIWBPWYMEIAUAFE-STYNFMPRSA-N
XLogP2.25
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.25
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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Related Compounds

N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 140562942
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)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222073
(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
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-(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-[4-(4-cyclohexylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 46221305
(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)-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)-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)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride?
The IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride (CID 67222053) is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride.
What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride?
The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride?
The InChIKey is IWBPWYMEIAUAFE-STYNFMPRSA-N. The full InChI is InChI=1S/C22H26N4O4.ClH/c1-13(2)14-5-9-17(10-6-14)26-11-12-30-19(22(26)29)18(27)21(28)25-16-7-3-15(4-8-16)20(23)24;/h3-10,13,18-19,27H,11-12H2,1-2H3,(H3,23,24)(H,25,28);1H/t18-,19-;/m1./s1.
What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride?
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride has a molecular weight of 446.94 g/mol, XLogP of 2.25, 6 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-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 67222053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).