2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid

C23H25N5O7 — CID 58181533

IUPAC2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)N(C)CC(=O)O)c3)C2=O)cc1
InChIInChI=1S/C23H25N5O7/c1-27(12-17(29)30)22(33)14-3-2-4-16(11-14)28-9-10-35-19(23(28)34)18(31)21(32)26-15-7-5-13(6-8-15)20(24)25/h2-8,11,18-19,31H,9-10,12H2,1H3,(H3,24,25)(H,26,32)(H,29,30)/t18-,19-/m1/s1
InChIKeyWWEPNQVURXONSQ-RTBURBONSA-N
MW483.48 g/mol
LogP-0.14
Rot. Bonds8

About 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid

2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid (PubChem CID 58181533) has the molecular formula C23H25N5O7 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
PubChem CID58181533
Molecular FormulaC23H25N5O7
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC Name2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)N(C)CC(=O)O)c3)C2=O)cc1
InChIInChI=1S/C23H25N5O7/c1-27(12-17(29)30)22(33)14-3-2-4-16(11-14)28-9-10-35-19(23(28)34)18(31)21(32)26-15-7-5-13(6-8-15)20(24)25/h2-8,11,18-19,31H,9-10,12H2,1H3,(H3,24,25)(H,26,32)(H,29,30)/t18-,19-/m1/s1
InChIKeyWWEPNQVURXONSQ-RTBURBONSA-N
XLogP-0.14
TPSA186.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223464
2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
CID 58290605
(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-[4-(ethylamino)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181485
methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate
CID 118501201
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67222724
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
(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;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)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
CID 67222053

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid (CID 58181533) is 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(=O)N(C)CC(=O)O)c3)C2=O)cc1.
What is the InChIKey of 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid?
The InChIKey is WWEPNQVURXONSQ-RTBURBONSA-N. The full InChI is InChI=1S/C23H25N5O7/c1-27(12-17(29)30)22(33)14-3-2-4-16(11-14)28-9-10-35-19(23(28)34)18(31)21(32)26-15-7-5-13(6-8-15)20(24)25/h2-8,11,18-19,31H,9-10,12H2,1H3,(H3,24,25)(H,26,32)(H,29,30)/t18-,19-/m1/s1.
What are the key properties of 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid?
2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid has a molecular weight of 483.48 g/mol, XLogP of -0.14, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R)-2-[(1R)-2-(4-carbamimidoylanilino)-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 58181533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).