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

C27H33N9O6 — CID 67561530

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

2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 67561530) has the molecular formula C27H33N9O6 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 67561530
• Molecular Formula: C27H33N9O6
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.26
• IUPAC Name: 2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NN2CCN(CC(=O)O)C(=O)C2(CCCNC(=O)c2ccc(N=C(N)N)cc2)C(C)=O)cc1
• InChI: InChI=1S/C27H33N9O6/c1-16(37)27(11-2-12-32-23(40)18-7-9-20(10-8-18)33-26(30)31)25(42)35(15-21(38)39)13-14-36(27)34-24(41)19-5-3-17(4-6-19)22(28)29/h3-10H,2,11-15H2,1H3,(H3,28,29)(H,32,40)(H,34,41)(H,38,39)(H4,30,31,33)
• InChIKey: NFVPYOPPTXRCLP-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 250.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	-0.71
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-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid (CID 67561530) is 2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NN2CCN(CC(=O)O)C(=O)C2(CCCNC(=O)c2ccc(N=C(N)N)cc2)C(C)=O)cc1.

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

The InChIKey is NFVPYOPPTXRCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O6/c1-16(37)27(11-2-12-32-23(40)18-7-9-20(10-8-18)33-26(30)31)25(42)35(15-21(38)39)13-14-36(27)34-24(41)19-5-3-17(4-6-19)22(28)29/h3-10H,2,11-15H2,1H3,(H3,28,29)(H,32,40)(H,34,41)(H,38,39)(H4,30,31,33).

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

2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 579.62 g/mol, XLogP of -0.71, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 67561530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).