1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

C22H39N5O7 — CID 18298857

About 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18298857) has the molecular formula C22H39N5O7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18298857
• Molecular Formula: C22H39N5O7
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.28
• IUPAC Name: 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H39N5O7/c1-13(2)12-14(24)19(30)25-15(6-3-4-10-23)20(31)26-16(8-9-18(28)29)21(32)27-11-5-7-17(27)22(33)34/h13-17H,3-12,23-24H2,1-2H3,(H,25,30)(H,26,31)(H,28,29)(H,33,34)
• InChIKey: AEVFLYANRZKUDQ-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 205.15 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	485.58
LogP ≤ 5	-0.60
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 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18298857) is 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AEVFLYANRZKUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O7/c1-13(2)12-14(24)19(30)25-15(6-3-4-10-23)20(31)26-16(8-9-18(28)29)21(32)27-11-5-7-17(27)22(33)34/h13-17H,3-12,23-24H2,1-2H3,(H,25,30)(H,26,31)(H,28,29)(H,33,34).

What are the key properties of 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 485.58 g/mol, XLogP of -0.60, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18298857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).