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

C19H33N5O8 — CID 18253123

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

1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18253123) has the molecular formula C19H33N5O8 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18253123
• Molecular Formula: C19H33N5O8
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.23
• IUPAC Name: 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C19H33N5O8/c1-10(25)15(23-16(28)11(21)9-14(26)27)17(29)22-12(5-2-3-7-20)18(30)24-8-4-6-13(24)19(31)32/h10-13,15,25H,2-9,20-21H2,1H3,(H,22,29)(H,23,28)(H,26,27)(H,31,32)
• InChIKey: YTHBNMJLEDHBLG-UHFFFAOYSA-N
• XLogP: -2.66
• TPSA: 225.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	-2.66
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-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18253123) is 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is YTHBNMJLEDHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O8/c1-10(25)15(23-16(28)11(21)9-14(26)27)17(29)22-12(5-2-3-7-20)18(30)24-8-4-6-13(24)19(31)32/h10-13,15,25H,2-9,20-21H2,1H3,(H,22,29)(H,23,28)(H,26,27)(H,31,32).

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

1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of -2.66, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18253123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).