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

C26H30N8O6 — CID 67707324

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

2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 67707324) has the molecular formula C26H30N8O6 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 67707324
• Molecular Formula: C26H30N8O6
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)CC[C@H]2C(=O)N(CC(=O)O)CCN2C(=O)CNC(=O)c2ccc(/C(N)=N/[H])cc2)cc1
• InChI: InChI=1S/C26H30N8O6/c27-23(28)15-1-3-17(4-2-15)25(39)31-13-21(36)34-12-11-33(14-22(37)38)26(40)19(34)9-10-20(35)32-18-7-5-16(6-8-18)24(29)30/h1-8,19H,9-14H2,(H3,27,28)(H3,29,30)(H,31,39)(H,32,35)(H,37,38)/t19-/m0/s1
• InChIKey: BBVXJIRTKUJHAH-IBGZPJMESA-N
• XLogP: -0.47
• TPSA: 235.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (CID 67707324) is 2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.

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

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

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

The InChIKey is BBVXJIRTKUJHAH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N8O6/c27-23(28)15-1-3-17(4-2-15)25(39)31-13-21(36)34-12-11-33(14-22(37)38)26(40)19(34)9-10-20(35)32-18-7-5-16(6-8-18)24(29)30/h1-8,19H,9-14H2,(H3,27,28)(H3,29,30)(H,31,39)(H,32,35)(H,37,38)/t19-/m0/s1.

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

2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 550.58 g/mol, XLogP of -0.47, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 67707324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).