2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C21H33N7O7 — CID 18305754

About 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 18305754) has the molecular formula C21H33N7O7 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 18305754
• Molecular Formula: C21H33N7O7
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H33N7O7/c22-6-2-1-4-13(23)18(31)26-14(8-12-10-24-11-25-12)20(33)28-7-3-5-16(28)19(32)27-15(21(34)35)9-17(29)30/h10-11,13-16H,1-9,22-23H2,(H,24,25)(H,26,31)(H,27,32)(H,29,30)(H,34,35)
• InChIKey: UIXKZDOCCBQSIL-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 233.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	-2.07
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 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 18305754) is 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is UIXKZDOCCBQSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O7/c22-6-2-1-4-13(23)18(31)26-14(8-12-10-24-11-25-12)20(33)28-7-3-5-16(28)19(32)27-15(21(34)35)9-17(29)30/h10-11,13-16H,1-9,22-23H2,(H,24,25)(H,26,31)(H,27,32)(H,29,30)(H,34,35).

What are the key properties of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 495.54 g/mol, XLogP of -2.07, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 18305754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).