ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate

C33H34N4O5S — CID 70239232

About ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate

ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate (PubChem CID 70239232) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate
• PubChem CID: 70239232
• Molecular Formula: C33H34N4O5S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.22
• IUPAC Name: ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate
• SMILES: [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(N(CC(=O)OCC)S(=O)(=O)c4ccc5ccccc5c4)ccc32)cc1
• InChI: InChI=1S/C33H34N4O5S/c1-2-42-32(39)22-37(43(40,41)29-16-14-24-6-3-4-7-26(24)21-29)28-15-17-30-27(20-28)8-5-19-36(30)31(38)18-11-23-9-12-25(13-10-23)33(34)35/h3-4,6-7,9-10,12-17,20-21H,2,5,8,11,18-19,22H2,1H3,(H3,34,35)
• InChIKey: SROHJNFGYMLMPX-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 133.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate?

The IUPAC name of ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate (CID 70239232) is ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate.

What is the SMILES notation for ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate?

The canonical SMILES for ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate is [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(N(CC(=O)OCC)S(=O)(=O)c4ccc5ccccc5c4)ccc32)cc1.

What is the InChIKey of ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate?

The InChIKey is SROHJNFGYMLMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-2-42-32(39)22-37(43(40,41)29-16-14-24-6-3-4-7-26(24)21-29)28-15-17-30-27(20-28)8-5-19-36(30)31(38)18-11-23-9-12-25(13-10-23)33(34)35/h3-4,6-7,9-10,12-17,20-21H,2,5,8,11,18-19,22H2,1H3,(H3,34,35).

What are the key properties of ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate?

ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate has a molecular weight of 598.73 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate is sourced from PubChem (CID 70239232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).