ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate

C24H32N4O6S — CID 139682592

About ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate

ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate (PubChem CID 139682592) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate
• PubChem CID: 139682592
• Molecular Formula: C24H32N4O6S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.20
• IUPAC Name: ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(CCCCC(=O)Nc2cccc(S(=O)(=O)N[C@@H](C)C(=O)OCC)c2OC)cc1
• InChI: InChI=1S/C24H32N4O6S/c1-4-34-24(30)16(2)28-35(31,32)20-10-7-9-19(22(20)33-3)27-21(29)11-6-5-8-17-12-14-18(15-13-17)23(25)26/h7,9-10,12-16,28H,4-6,8,11H2,1-3H3,(H3,25,26)(H,27,29)/t16-/m0/s1
• InChIKey: HAWOBXPUQKMHCO-INIZCTEOSA-N
• XLogP: 2.56
• TPSA: 160.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate?

The IUPAC name of ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate (CID 139682592) is ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate is [H]/N=C(\N)c1ccc(CCCCC(=O)Nc2cccc(S(=O)(=O)N[C@@H](C)C(=O)OCC)c2OC)cc1.

What is the InChIKey of ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate?

The InChIKey is HAWOBXPUQKMHCO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-4-34-24(30)16(2)28-35(31,32)20-10-7-9-19(22(20)33-3)27-21(29)11-6-5-8-17-12-14-18(15-13-17)23(25)26/h7,9-10,12-16,28H,4-6,8,11H2,1-3H3,(H3,25,26)(H,27,29)/t16-/m0/s1.

What are the key properties of ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate?

ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate has a molecular weight of 504.61 g/mol, XLogP of 2.56, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate is sourced from PubChem (CID 139682592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).