(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one

C26H30F5N5O8S — CID 159014462

IUPAC(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one
SMILESCC(=O)[C@H](O)[C@H]1OCCNC1=O.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(S(F)(F)(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H19F5N4O4S.C7H11NO4/c20-33(21,22,23,24)14-3-1-2-13(10-14)28-8-9-32-16(19(28)31)15(29)18(30)27-12-6-4-11(5-7-12)17(25)26;1-4(9)5(10)6-7(11)8-2-3-12-6/h1-7,10,15-16,29H,8-9H2,(H3,25,26)(H,27,30);5-6,10H,2-3H2,1H3,(H,8,11)/t15-,16-;5-,6+/m10/s1
InChIKeyJSXJFVXDJJIFTN-YBINJSGYSA-N
MW667.61 g/mol
LogP1.81
Rot. Bonds8

About (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one (PubChem CID 159014462) has the molecular formula C26H30F5N5O8S and a molecular weight of 667.61 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one
PubChem CID159014462
Molecular FormulaC26H30F5N5O8S
Molecular Weight667.61 g/mol
Exact Mass667.17
IUPAC Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one
SMILESCC(=O)[C@H](O)[C@H]1OCCNC1=O.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(S(F)(F)(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H19F5N4O4S.C7H11NO4/c20-33(21,22,23,24)14-3-1-2-13(10-14)28-8-9-32-16(19(28)31)15(29)18(30)27-12-6-4-11(5-7-12)17(25)26;1-4(9)5(10)6-7(11)8-2-3-12-6/h1-7,10,15-16,29H,8-9H2,(H3,25,26)(H,27,30);5-6,10H,2-3H2,1H3,(H,8,11)/t15-,16-;5-,6+/m10/s1
InChIKeyJSXJFVXDJJIFTN-YBINJSGYSA-N
XLogP1.81
TPSA204.37 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.61
LogP ≤ 51.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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)-3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide
CID 58181784
tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene
CID 158231159
(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-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67222724
(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-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181404
2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
CID 58181533
(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
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide
CID 140562851
(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-(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one?
The IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one (CID 159014462) is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one.
What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one?
The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one is CC(=O)[C@H](O)[C@H]1OCCNC1=O.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(S(F)(F)(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one?
The InChIKey is JSXJFVXDJJIFTN-YBINJSGYSA-N. The full InChI is InChI=1S/C19H19F5N4O4S.C7H11NO4/c20-33(21,22,23,24)14-3-1-2-13(10-14)28-8-9-32-16(19(28)31)15(29)18(30)27-12-6-4-11(5-7-12)17(25)26;1-4(9)5(10)6-7(11)8-2-3-12-6/h1-7,10,15-16,29H,8-9H2,(H3,25,26)(H,27,30);5-6,10H,2-3H2,1H3,(H,8,11)/t15-,16-;5-,6+/m10/s1.
What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one?
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one has a molecular weight of 667.61 g/mol, XLogP of 1.81, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide;(2R)-2-[(1R)-1-hydroxy-2-oxopropyl]morpholin-3-one is sourced from PubChem (CID 159014462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).