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

C18H31N5O7 — CID 22697141

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

1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 22697141) has the molecular formula C18H31N5O7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22697141
• Molecular Formula: C18H31N5O7
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.22
• IUPAC Name: 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C18H31N5O7/c19-8-2-1-4-12(22-16(27)11(20)6-7-15(25)26)17(28)21-10-14(24)23-9-3-5-13(23)18(29)30/h11-13H,1-10,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,29,30)
• InChIKey: MBMMOVYCGBEFHG-UHFFFAOYSA-N
• XLogP: -2.02
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	-2.02
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-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 22697141) is 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is MBMMOVYCGBEFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O7/c19-8-2-1-4-12(22-16(27)11(20)6-7-15(25)26)17(28)21-10-14(24)23-9-3-5-13(23)18(29)30/h11-13H,1-10,19-20H2,(H,21,28)(H,22,27)(H,25,26)(H,29,30).

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

1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of -2.02, 13 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-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22697141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).