(2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid

C22H26N6O7S — CID 173252202

About (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid (PubChem CID 173252202) has the molecular formula C22H26N6O7S and a molecular weight of 518.55 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
• PubChem CID: 173252202
• Molecular Formula: C22H26N6O7S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.16
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
• SMILES: N/C(=N/O)c1ccc(N2CCN(CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)C(=O)C2)cc1
• InChI: InChI=1S/C22H26N6O7S/c23-21(25-33)15-6-8-16(9-7-15)27-10-11-28(20(30)14-27)13-19(29)24-12-18(22(31)32)26-36(34,35)17-4-2-1-3-5-17/h1-9,18,26,33H,10-14H2,(H2,23,25)(H,24,29)(H,31,32)/t18-/m0/s1
• InChIKey: KLCQSZJDMGFKLF-SFHVURJKSA-N
• XLogP: -1.02
• TPSA: 194.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid (CID 173252202) is (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid is N/C(=N/O)c1ccc(N2CCN(CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)C(=O)C2)cc1.

What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?

The InChIKey is KLCQSZJDMGFKLF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O7S/c23-21(25-33)15-6-8-16(9-7-15)27-10-11-28(20(30)14-27)13-19(29)24-12-18(22(31)32)26-36(34,35)17-4-2-1-3-5-17/h1-9,18,26,33H,10-14H2,(H2,23,25)(H,24,29)(H,31,32)/t18-/m0/s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?

(2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 518.55 g/mol, XLogP of -1.02, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 173252202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).