6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C20H34N6O8 — CID 18478256

About 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18478256) has the molecular formula C20H34N6O8 and a molecular weight of 486.53 g/mol. Its IUPAC name is 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 18478256
• Molecular Formula: C20H34N6O8
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.24
• IUPAC Name: 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H34N6O8/c21-8-2-1-4-12(20(33)34)24-18(31)14-5-3-9-26(14)19(32)13(10-16(28)29)25-17(30)11(22)6-7-15(23)27/h11-14H,1-10,21-22H2,(H2,23,27)(H,24,31)(H,25,30)(H,28,29)(H,33,34)
• InChIKey: UIDIVIMXGVMCMF-UHFFFAOYSA-N
• XLogP: -2.77
• TPSA: 248.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	-2.77
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 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18478256) is 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is UIDIVIMXGVMCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O8/c21-8-2-1-4-12(20(33)34)24-18(31)14-5-3-9-26(14)19(32)13(10-16(28)29)25-17(30)11(22)6-7-15(23)27/h11-14H,1-10,21-22H2,(H2,23,27)(H,24,31)(H,25,30)(H,28,29)(H,33,34).

What are the key properties of 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 486.53 g/mol, XLogP of -2.77, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18478256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).