2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid

C28H40N6O5 — CID 18462882

About 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid

2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid (PubChem CID 18462882) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid
• PubChem CID: 18462882
• Molecular Formula: C28H40N6O5
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.31
• IUPAC Name: 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid
• SMILES: [H]/N=C(\N)N1CC=C(CC(N)C(=O)NCCCCCC(=O)NC(Cc2oc3c(CC)cccc3c2C)C(=O)O)C1
• InChI: InChI=1S/C28H40N6O5/c1-3-19-8-7-9-20-17(2)23(39-25(19)20)15-22(27(37)38)33-24(35)10-5-4-6-12-32-26(36)21(29)14-18-11-13-34(16-18)28(30)31/h7-9,11,21-22H,3-6,10,12-16,29H2,1-2H3,(H3,30,31)(H,32,36)(H,33,35)(H,37,38)
• InChIKey: WTRZIHMRNDAUPM-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 187.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid?

The IUPAC name of 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid (CID 18462882) is 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid.

What is the SMILES notation for 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid?

The canonical SMILES for 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid is [H]/N=C(\N)N1CC=C(CC(N)C(=O)NCCCCCC(=O)NC(Cc2oc3c(CC)cccc3c2C)C(=O)O)C1.

What is the InChIKey of 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid?

The InChIKey is WTRZIHMRNDAUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-3-19-8-7-9-20-17(2)23(39-25(19)20)15-22(27(37)38)33-24(35)10-5-4-6-12-32-26(36)21(29)14-18-11-13-34(16-18)28(30)31/h7-9,11,21-22H,3-6,10,12-16,29H2,1-2H3,(H3,30,31)(H,32,36)(H,33,35)(H,37,38).

What are the key properties of 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid?

2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid has a molecular weight of 540.67 g/mol, XLogP of 1.94, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid is sourced from PubChem (CID 18462882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).