6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C19H36N6O5 — CID 18489354

About 6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18489354) has the molecular formula C19H36N6O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 18489354
• Molecular Formula: C19H36N6O5
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.27
• IUPAC Name: 6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C19H36N6O5/c20-9-3-1-6-13(23-16(26)12-22)18(28)25-11-5-8-15(25)17(27)24-14(19(29)30)7-2-4-10-21/h13-15H,1-12,20-22H2,(H,23,26)(H,24,27)(H,29,30)
• InChIKey: WSZWGCGYIPDGBB-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 193.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	-1.75
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 6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18489354) is 6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CN)C(=O)O.

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

The InChIKey is WSZWGCGYIPDGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O5/c20-9-3-1-6-13(23-16(26)12-22)18(28)25-11-5-8-15(25)17(27)24-14(19(29)30)7-2-4-10-21/h13-15H,1-12,20-22H2,(H,23,26)(H,24,27)(H,29,30).

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

6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 428.53 g/mol, XLogP of -1.75, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18489354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).