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

C25H28N8O6 — CID 54372854

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

2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 54372854) has the molecular formula C25H28N8O6 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 54372854
• Molecular Formula: C25H28N8O6
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NC[C@]2(C(C)=O)C(=O)N(CC(=O)O)CCN2NC(=O)c2ccc(/C(N)=N/[H])cc2)cc1
• InChI: InChI=1S/C25H28N8O6/c1-14(34)25(13-30-22(37)17-6-2-15(3-7-17)20(26)27)24(39)32(12-19(35)36)10-11-33(25)31-23(38)18-8-4-16(5-9-18)21(28)29/h2-9H,10-13H2,1H3,(H3,26,27)(H3,28,29)(H,30,37)(H,31,38)(H,35,36)/t25-/m0/s1
• InChIKey: UUKZFJSHIPHEMR-VWLOTQADSA-N
• XLogP: -1.11
• TPSA: 235.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	-1.11
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-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid (CID 54372854) is 2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NC[C@]2(C(C)=O)C(=O)N(CC(=O)O)CCN2NC(=O)c2ccc(/C(N)=N/[H])cc2)cc1.

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

The InChIKey is UUKZFJSHIPHEMR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N8O6/c1-14(34)25(13-30-22(37)17-6-2-15(3-7-17)20(26)27)24(39)32(12-19(35)36)10-11-33(25)31-23(38)18-8-4-16(5-9-18)21(28)29/h2-9H,10-13H2,1H3,(H3,26,27)(H3,28,29)(H,30,37)(H,31,38)(H,35,36)/t25-/m0/s1.

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

2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 536.55 g/mol, XLogP of -1.11, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 54372854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).