1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C19H32N6O8 — CID 18247537

About 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18247537) has the molecular formula C19H32N6O8 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18247537
• Molecular Formula: C19H32N6O8
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.23
• IUPAC Name: 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C19H32N6O8/c20-6-2-1-4-11(18(31)25-7-3-5-13(25)19(32)33)23-17(30)12(9-14(22)26)24-16(29)10(21)8-15(27)28/h10-13H,1-9,20-21H2,(H2,22,26)(H,23,30)(H,24,29)(H,27,28)(H,32,33)
• InChIKey: UQHOAEDQOSJCCT-UHFFFAOYSA-N
• XLogP: -3.16
• TPSA: 248.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18247537) is 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UQHOAEDQOSJCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O8/c20-6-2-1-4-11(18(31)25-7-3-5-13(25)19(32)33)23-17(30)12(9-14(22)26)24-16(29)10(21)8-15(27)28/h10-13H,1-9,20-21H2,(H2,22,26)(H,23,30)(H,24,29)(H,27,28)(H,32,33).

What are the key properties of 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 472.50 g/mol, XLogP of -3.16, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18247537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).