2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C21H37N5O7 — CID 18303788

About 2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 18303788) has the molecular formula C21H37N5O7 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• PubChem CID: 18303788
• Molecular Formula: C21H37N5O7
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.27
• IUPAC Name: 2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C21H37N5O7/c1-3-12(2)17(21(32)33)25-19(30)15-8-6-10-26(15)20(31)14(11-16(27)28)24-18(29)13(23)7-4-5-9-22/h12-15,17H,3-11,22-23H2,1-2H3,(H,24,29)(H,25,30)(H,27,28)(H,32,33)
• InChIKey: AQTPIMDBZKHSEV-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 18303788) is 2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(N)CCCCN)C(=O)O.

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

The InChIKey is AQTPIMDBZKHSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O7/c1-3-12(2)17(21(32)33)25-19(30)15-8-6-10-26(15)20(31)14(11-16(27)28)24-18(29)13(23)7-4-5-9-22/h12-15,17H,3-11,22-23H2,1-2H3,(H,24,29)(H,25,30)(H,27,28)(H,32,33).

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

2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 471.56 g/mol, XLogP of -0.99, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18303788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).