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

C21H35N5O9 — CID 18304408

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

1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18304408) has the molecular formula C21H35N5O9 and a molecular weight of 501.54 g/mol. Its IUPAC name is 1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18304408
• Molecular Formula: C21H35N5O9
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H35N5O9/c22-10-2-1-4-12(23)18(31)24-13(6-8-16(27)28)19(32)25-14(7-9-17(29)30)20(33)26-11-3-5-15(26)21(34)35/h12-15H,1-11,22-23H2,(H,24,31)(H,25,32)(H,27,28)(H,29,30)(H,34,35)
• InChIKey: YWILCZYHACOXNU-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 242.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	-1.78
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-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 18304408) is 1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is YWILCZYHACOXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O9/c22-10-2-1-4-12(23)18(31)24-13(6-8-16(27)28)19(32)25-14(7-9-17(29)30)20(33)26-11-3-5-15(26)21(34)35/h12-15H,1-11,22-23H2,(H,24,31)(H,25,32)(H,27,28)(H,29,30)(H,34,35).

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

1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 501.54 g/mol, XLogP of -1.78, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18304408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).