(2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid

C26H34N6O6S2 — CID 22848534

About (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid

(2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid (PubChem CID 22848534) has the molecular formula C26H34N6O6S2 and a molecular weight of 590.73 g/mol. Its IUPAC name is (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid.

Molecular Properties

• Compound Name: (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
• PubChem CID: 22848534
• Molecular Formula: C26H34N6O6S2
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.20
• IUPAC Name: (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
• SMILES: O=S(O)O.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2ccc(N)cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C26H32N6O3S.H2O3S/c27-22-10-7-18(8-11-22)14-24(25(33)30-16-19-4-3-13-32(17-19)26(28)29)31-36(34,35)23-12-9-20-5-1-2-6-21(20)15-23;1-4(2)3/h1-2,5-12,15,19,24,31H,3-4,13-14,16-17,27H2,(H3,28,29)(H,30,33);(H2,1,2,3)/t19?,24-;/m1./s1
• InChIKey: MCLPTUKEJKHWQS-MBXXSUCOSA-N
• XLogP: 1.71
• TPSA: 211.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid?

The IUPAC name of (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid (CID 22848534) is (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid.

What is the SMILES notation for (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid?

The canonical SMILES for (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid is O=S(O)O.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2ccc(N)cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid?

The InChIKey is MCLPTUKEJKHWQS-MBXXSUCOSA-N. The full InChI is InChI=1S/C26H32N6O3S.H2O3S/c27-22-10-7-18(8-11-22)14-24(25(33)30-16-19-4-3-13-32(17-19)26(28)29)31-36(34,35)23-12-9-20-5-1-2-6-21(20)15-23;1-4(2)3/h1-2,5-12,15,19,24,31H,3-4,13-14,16-17,27H2,(H3,28,29)(H,30,33);(H2,1,2,3)/t19?,24-;/m1./s1.

What are the key properties of (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid?

(2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid has a molecular weight of 590.73 g/mol, XLogP of 1.71, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid is sourced from PubChem (CID 22848534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).