acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate

C24H38N6O8S — CID 160939217

About acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate

acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate (PubChem CID 160939217) has the molecular formula C24H38N6O8S and a molecular weight of 570.67 g/mol. Its IUPAC name is acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
• PubChem CID: 160939217
• Molecular Formula: C24H38N6O8S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.25
• IUPAC Name: acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NC[C@H](NS(=O)(=O)CCCC)C(=O)OCC)C(=O)C2)cc1
• InChI: InChI=1S/C22H34N6O6S.C2H4O2/c1-3-5-12-35(32,33)26-18(22(31)34-4-2)13-25-19(29)14-28-11-10-27(15-20(28)30)17-8-6-16(7-9-17)21(23)24;1-2(3)4/h6-9,18,26H,3-5,10-15H2,1-2H3,(H3,23,24)(H,25,29);1H3,(H,3,4)/t18-;/m0./s1
• InChIKey: SUGYVHOAUHMILE-FERBBOLQSA-N
• XLogP: -0.52
• TPSA: 212.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?

The IUPAC name of acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate (CID 160939217) is acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate.

What is the SMILES notation for acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?

The canonical SMILES for acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate is CC(=O)O.[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NC[C@H](NS(=O)(=O)CCCC)C(=O)OCC)C(=O)C2)cc1.

What is the InChIKey of acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?

The InChIKey is SUGYVHOAUHMILE-FERBBOLQSA-N. The full InChI is InChI=1S/C22H34N6O6S.C2H4O2/c1-3-5-12-35(32,33)26-18(22(31)34-4-2)13-25-19(29)14-28-11-10-27(15-20(28)30)17-8-6-16(7-9-17)21(23)24;1-2(3)4/h6-9,18,26H,3-5,10-15H2,1-2H3,(H3,23,24)(H,25,29);1H3,(H,3,4)/t18-;/m0./s1.

What are the key properties of acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?

acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate has a molecular weight of 570.67 g/mol, XLogP of -0.52, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 160939217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).