1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

C20H33N5O9 — CID 18303615

About 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18303615) has the molecular formula C20H33N5O9 and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18303615
• Molecular Formula: C20H33N5O9
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.23
• IUPAC Name: 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C20H33N5O9/c21-8-2-1-4-11(22)17(30)24-13(10-16(28)29)18(31)23-12(6-7-15(26)27)19(32)25-9-3-5-14(25)20(33)34/h11-14H,1-10,21-22H2,(H,23,31)(H,24,30)(H,26,27)(H,28,29)(H,33,34)
• InChIKey: OUQUUSYZWLACHI-UHFFFAOYSA-N
• XLogP: -2.17
• TPSA: 242.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 18303615) is 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OUQUUSYZWLACHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O9/c21-8-2-1-4-11(22)17(30)24-13(10-16(28)29)18(31)23-12(6-7-15(26)27)19(32)25-9-3-5-14(25)20(33)34/h11-14H,1-10,21-22H2,(H,23,31)(H,24,30)(H,26,27)(H,28,29)(H,33,34).

What are the key properties of 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?

1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 487.51 g/mol, XLogP of -2.17, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18303615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).