6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C22H40N6O6 — CID 18482545

About 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18482545) has the molecular formula C22H40N6O6 and a molecular weight of 484.60 g/mol. Its IUPAC name is 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18482545
• Molecular Formula: C22H40N6O6
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.30
• IUPAC Name: 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H40N6O6/c1-3-13(2)18(20(31)26-15(22(33)34)7-4-5-11-23)27-19(30)16-8-6-12-28(16)21(32)14(24)9-10-17(25)29/h13-16,18H,3-12,23-24H2,1-2H3,(H2,25,29)(H,26,31)(H,27,30)(H,33,34)
• InChIKey: OLHAWERZKAKGSS-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 210.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	-1.20
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-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18482545) is 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The InChIKey is OLHAWERZKAKGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O6/c1-3-13(2)18(20(31)26-15(22(33)34)7-4-5-11-23)27-19(30)16-8-6-12-28(16)21(32)14(24)9-10-17(25)29/h13-16,18H,3-12,23-24H2,1-2H3,(H2,25,29)(H,26,31)(H,27,30)(H,33,34).

What are the key properties of 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 484.60 g/mol, XLogP of -1.20, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18482545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).