(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

C22H24N4O6S — CID 67222689

IUPAC(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)CCS(=O)(=O)C4)C2=O)cc1
InChIInChI=1S/C22H24N4O6S/c23-20(24)13-1-4-16(5-2-13)25-21(28)18(27)19-22(29)26(8-9-32-19)17-6-3-15-12-33(30,31)10-7-14(15)11-17/h1-6,11,18-19,27H,7-10,12H2,(H3,23,24)(H,25,28)/t18-,19-/m1/s1
InChIKeyBQKPPLIHKIWPLA-RTBURBONSA-N
MW472.52 g/mol
LogP0.17
Rot. Bonds5

About (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide (PubChem CID 67222689) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
PubChem CID67222689
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)CCS(=O)(=O)C4)C2=O)cc1
InChIInChI=1S/C22H24N4O6S/c23-20(24)13-1-4-16(5-2-13)25-21(28)18(27)19-22(29)26(8-9-32-19)17-6-3-15-12-33(30,31)10-7-14(15)11-17/h1-6,11,18-19,27H,7-10,12H2,(H3,23,24)(H,25,28)/t18-,19-/m1/s1
InChIKeyBQKPPLIHKIWPLA-RTBURBONSA-N
XLogP0.17
TPSA162.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 50.17
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The IUPAC name of (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) is (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)CCS(=O)(=O)C4)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The InChIKey is BQKPPLIHKIWPLA-RTBURBONSA-N. The full InChI is InChI=1S/C22H24N4O6S/c23-20(24)13-1-4-16(5-2-13)25-21(28)18(27)19-22(29)26(8-9-32-19)17-6-3-15-12-33(30,31)10-7-14(15)11-17/h1-6,11,18-19,27H,7-10,12H2,(H3,23,24)(H,25,28)/t18-,19-/m1/s1.
What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide has a molecular weight of 472.52 g/mol, XLogP of 0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 67222689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).