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

C23H44N6O5 — CID 18306943

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

2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 18306943) has the molecular formula C23H44N6O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• PubChem CID: 18306943
• Molecular Formula: C23H44N6O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.34
• IUPAC Name: 2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C23H44N6O5/c1-3-15(2)19(23(33)34)28-21(31)18-11-8-14-29(18)22(32)17(10-5-7-13-25)27-20(30)16(26)9-4-6-12-24/h15-19H,3-14,24-26H2,1-2H3,(H,27,30)(H,28,31)(H,33,34)
• InChIKey: RWQOZQPOFFODNG-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 193.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	-0.34
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-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 18306943) is 2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is RWQOZQPOFFODNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O5/c1-3-15(2)19(23(33)34)28-21(31)18-11-8-14-29(18)22(32)17(10-5-7-13-25)27-20(30)16(26)9-4-6-12-24/h15-19H,3-14,24-26H2,1-2H3,(H,27,30)(H,28,31)(H,33,34).

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

2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 484.64 g/mol, XLogP of -0.34, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18306943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).