5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid

C22H32N6O7 — CID 18463003

About 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid

5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 18463003) has the molecular formula C22H32N6O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid
• PubChem CID: 18463003
• Molecular Formula: C22H32N6O7
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.23
• IUPAC Name: 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid
• SMILES: [H]/N=C(\N)N1CC=C(CC(N)C(=O)NCCCCC(=O)NC(Cc2cc(C(=O)O)c(C)o2)C(=O)O)C1
• InChI: InChI=1S/C22H32N6O7/c1-12-15(20(31)32)9-14(35-12)10-17(21(33)34)27-18(29)4-2-3-6-26-19(30)16(23)8-13-5-7-28(11-13)22(24)25/h5,9,16-17H,2-4,6-8,10-11,23H2,1H3,(H3,24,25)(H,26,30)(H,27,29)(H,31,32)(H,33,34)
• InChIKey: QLFNFNXPIPIPGR-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 225.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid?

The IUPAC name of 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid (CID 18463003) is 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid.

What is the SMILES notation for 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid?

The canonical SMILES for 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid is [H]/N=C(\N)N1CC=C(CC(N)C(=O)NCCCCC(=O)NC(Cc2cc(C(=O)O)c(C)o2)C(=O)O)C1.

What is the InChIKey of 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid?

The InChIKey is QLFNFNXPIPIPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O7/c1-12-15(20(31)32)9-14(35-12)10-17(21(33)34)27-18(29)4-2-3-6-26-19(30)16(23)8-13-5-7-28(11-13)22(24)25/h5,9,16-17H,2-4,6-8,10-11,23H2,1H3,(H3,24,25)(H,26,30)(H,27,29)(H,31,32)(H,33,34).

What are the key properties of 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid?

5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 492.53 g/mol, XLogP of -0.46, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 18463003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).