(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide

C24H26FN5O5 — CID 58181373

IUPAC(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(C(=O)N4CCCC4)c3)C2=O)cc1
InChIInChI=1S/C24H26FN5O5/c25-16-11-15(23(33)29-7-1-2-8-29)12-18(13-16)30-9-10-35-20(24(30)34)19(31)22(32)28-17-5-3-14(4-6-17)21(26)27/h3-6,11-13,19-20,31H,1-2,7-10H2,(H3,26,27)(H,28,32)/t19-,20-/m1/s1
InChIKeyIFBMADHZVOKZFB-WOJBJXKFSA-N
MW483.50 g/mol
LogP1.08
Rot. Bonds6

About (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide

(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide (PubChem CID 58181373) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
PubChem CID58181373
Molecular FormulaC24H26FN5O5
Molecular Weight483.50 g/mol
Exact Mass483.19
IUPAC Name(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(C(=O)N4CCCC4)c3)C2=O)cc1
InChIInChI=1S/C24H26FN5O5/c25-16-11-15(23(33)29-7-1-2-8-29)12-18(13-16)30-9-10-35-20(24(30)34)19(31)22(32)28-17-5-3-14(4-6-17)21(26)27/h3-6,11-13,19-20,31H,1-2,7-10H2,(H3,26,27)(H,28,32)/t19-,20-/m1/s1
InChIKeyIFBMADHZVOKZFB-WOJBJXKFSA-N
XLogP1.08
TPSA149.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.08
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

3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylbenzamide
CID 58290419
(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)-4-[4-(methylsulfanylamino)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 148606620
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 140562942
(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)-2-[(2R)-4-[3-(azetidine-1-carbonyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-N-(4-carbamimidoylphenyl)-2-hydroxyacetamide
CID 50995939
(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-[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-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
CID 67222053
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-(ethylamino)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181485

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide (CID 58181373) is (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cc(F)cc(C(=O)N4CCCC4)c3)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The InChIKey is IFBMADHZVOKZFB-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H26FN5O5/c25-16-11-15(23(33)29-7-1-2-8-29)12-18(13-16)30-9-10-35-20(24(30)34)19(31)22(32)28-17-5-3-14(4-6-17)21(26)27/h3-6,11-13,19-20,31H,1-2,7-10H2,(H3,26,27)(H,28,32)/t19-,20-/m1/s1.
What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide has a molecular weight of 483.50 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58181373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).