2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid

C26H30N8O6 — CID 154292497

About 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid

2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid (PubChem CID 154292497) has the molecular formula C26H30N8O6 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 154292497
• Molecular Formula: C26H30N8O6
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)CCC2(C(=O)CN)C(=O)N(CC(=O)O)CCN2C(=O)c2ccc(/C(N)=N/[H])cc2)cc1
• InChI: InChI=1S/C26H30N8O6/c27-13-19(35)26(10-9-20(36)32-18-7-5-16(6-8-18)23(30)31)25(40)33(14-21(37)38)11-12-34(26)24(39)17-3-1-15(2-4-17)22(28)29/h1-8H,9-14,27H2,(H3,28,29)(H3,30,31)(H,32,36)(H,37,38)
• InChIKey: CIOSOZSUXGTXMC-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 249.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid (CID 154292497) is 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC2(C(=O)CN)C(=O)N(CC(=O)O)CCN2C(=O)c2ccc(/C(N)=N/[H])cc2)cc1.

What is the InChIKey of 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid?

The InChIKey is CIOSOZSUXGTXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O6/c27-13-19(35)26(10-9-20(36)32-18-7-5-16(6-8-18)23(30)31)25(40)33(14-21(37)38)11-12-34(26)24(39)17-3-1-15(2-4-17)22(28)29/h1-8H,9-14,27H2,(H3,28,29)(H3,30,31)(H,32,36)(H,37,38).

What are the key properties of 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid?

2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 550.58 g/mol, XLogP of -0.69, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 154292497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).