(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide

C23H27N5O7S — CID 58181550

About (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide (PubChem CID 58181550) has the molecular formula C23H27N5O7S and a molecular weight of 517.56 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide.

Molecular Properties

• Compound Name: (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide
• PubChem CID: 58181550
• Molecular Formula: C23H27N5O7S
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.16
• IUPAC Name: (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)cc1
• InChI: InChI=1S/C23H27N5O7S/c24-21(25)15-1-3-16(4-2-15)26-22(30)19(29)20-23(31)28(11-14-35-20)17-5-7-18(8-6-17)36(32,33)27-9-12-34-13-10-27/h1-8,19-20,29H,9-14H2,(H3,24,25)(H,26,30)/t19-,20-/m1/s1
• InChIKey: CERFMQXLSYUNBK-WOJBJXKFSA-N
• XLogP: -0.28
• TPSA: 175.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide?

The IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide (CID 58181550) is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide.

What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide?

The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)cc1.

What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide?

The InChIKey is CERFMQXLSYUNBK-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H27N5O7S/c24-21(25)15-1-3-16(4-2-15)26-22(30)19(29)20-23(31)28(11-14-35-20)17-5-7-18(8-6-17)36(32,33)27-9-12-34-13-10-27/h1-8,19-20,29H,9-14H2,(H3,24,25)(H,26,30)/t19-,20-/m1/s1.

What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide?

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide has a molecular weight of 517.56 g/mol, XLogP of -0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide is sourced from PubChem (CID 58181550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).