1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C19H35N5O6 — CID 18744931

About 1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18744931) has the molecular formula C19H35N5O6 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18744931
• Molecular Formula: C19H35N5O6
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.26
• IUPAC Name: 1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)C(N)CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C19H35N5O6/c1-11(2)15(23-16(26)12(21)10-25)17(27)22-13(6-3-4-8-20)18(28)24-9-5-7-14(24)19(29)30/h11-15,25H,3-10,20-21H2,1-2H3,(H,22,27)(H,23,26)(H,29,30)
• InChIKey: QWJNLENHOWIZHN-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	-1.86
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-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18744931) is 1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(N)CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is QWJNLENHOWIZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O6/c1-11(2)15(23-16(26)12(21)10-25)17(27)22-13(6-3-4-8-20)18(28)24-9-5-7-14(24)19(29)30/h11-15,25H,3-10,20-21H2,1-2H3,(H,22,27)(H,23,26)(H,29,30).

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

1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of -1.86, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18744931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).