6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C22H39N5O5 — CID 18297288

About 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18297288) has the molecular formula C22H39N5O5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 18297288
• Molecular Formula: C22H39N5O5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.30
• IUPAC Name: 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: CCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H39N5O5/c1-3-14(2)18(24)21(30)27-13-7-10-17(27)20(29)26-12-6-9-16(26)19(28)25-15(22(31)32)8-4-5-11-23/h14-18H,3-13,23-24H2,1-2H3,(H,25,28)(H,31,32)
• InChIKey: XLMQWOBEUOLGFD-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 159.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18297288) is 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is XLMQWOBEUOLGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O5/c1-3-14(2)18(24)21(30)27-13-7-10-17(27)20(29)26-12-6-9-16(26)19(28)25-15(22(31)32)8-4-5-11-23/h14-18H,3-13,23-24H2,1-2H3,(H,25,28)(H,31,32).

What are the key properties of 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 453.58 g/mol, XLogP of 0.04, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18297288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).