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

C27H32N8O6 — CID 70048387

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

2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 70048387) has the molecular formula C27H32N8O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 70048387
• Molecular Formula: C27H32N8O6
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.24
• IUPAC Name: 2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NCCC[C@@]2(C(C)=O)C(=O)N(CC(=O)O)CCN2NC(=O)c2ccc(/C(N)=N/[H])cc2)cc1
• InChI: InChI=1S/C27H32N8O6/c1-16(36)27(11-2-12-32-24(39)19-7-3-17(4-8-19)22(28)29)26(41)34(15-21(37)38)13-14-35(27)33-25(40)20-9-5-18(6-10-20)23(30)31/h3-10H,2,11-15H2,1H3,(H3,28,29)(H3,30,31)(H,32,39)(H,33,40)(H,37,38)/t27-/m1/s1
• InChIKey: BBAVYPRVZNBDKS-HHHXNRCGSA-N
• XLogP: -0.33
• TPSA: 235.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid (CID 70048387) is 2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCCC[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-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

The InChIKey is BBAVYPRVZNBDKS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H32N8O6/c1-16(36)27(11-2-12-32-24(39)19-7-3-17(4-8-19)22(28)29)26(41)34(15-21(37)38)13-14-35(27)33-25(40)20-9-5-18(6-10-20)23(30)31/h3-10H,2,11-15H2,1H3,(H3,28,29)(H3,30,31)(H,32,39)(H,33,40)(H,37,38)/t27-/m1/s1.

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

2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 564.60 g/mol, XLogP of -0.33, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 70048387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).