(2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid

C27H32N6O7S2 — CID 70046872

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

(2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid (PubChem CID 70046872) has the molecular formula C27H32N6O7S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is (2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid.

Molecular Properties

• Compound Name: (2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
• PubChem CID: 70046872
• Molecular Formula: C27H32N6O7S2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.18
• IUPAC Name: (2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
• SMILES: O=S(O)O.[H]/N=C(\N)N1CCOC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C27H30N6O4S.H2O3S/c28-27(29)33-11-12-37-21(17-33)16-31-26(34)25(14-20-15-30-24-8-4-3-7-23(20)24)32-38(35,36)22-10-9-18-5-1-2-6-19(18)13-22;1-4(2)3/h1-10,13,15,21,25,30,32H,11-12,14,16-17H2,(H3,28,29)(H,31,34);(H2,1,2,3)/t21?,25-;/m1./s1
• InChIKey: RGNVEHRPNYINBC-OILAERQVSA-N
• XLogP: 1.60
• TPSA: 210.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid?

The IUPAC name of (2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid (CID 70046872) is (2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid.

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

The canonical SMILES for (2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid is O=S(O)O.[H]/N=C(\N)N1CCOC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1.

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

The InChIKey is RGNVEHRPNYINBC-OILAERQVSA-N. The full InChI is InChI=1S/C27H30N6O4S.H2O3S/c28-27(29)33-11-12-37-21(17-33)16-31-26(34)25(14-20-15-30-24-8-4-3-7-23(20)24)32-38(35,36)22-10-9-18-5-1-2-6-19(18)13-22;1-4(2)3/h1-10,13,15,21,25,30,32H,11-12,14,16-17H2,(H3,28,29)(H,31,34);(H2,1,2,3)/t21?,25-;/m1./s1.

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

(2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid has a molecular weight of 616.72 g/mol, XLogP of 1.60, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid is sourced from PubChem (CID 70046872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).