6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C28H43N7O8 — CID 170174561

About 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 170174561) has the molecular formula C28H43N7O8 and a molecular weight of 605.69 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 170174561
• Molecular Formula: C28H43N7O8
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.32
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C28H43N7O8/c29-13-3-1-8-19(33-26(40)22-10-6-16-35(22)27(41)18-7-5-15-31-17-18)24(38)32-20(11-12-23(36)37)25(39)34-21(28(42)43)9-2-4-14-30/h5,7,15,17,19-22H,1-4,6,8-14,16,29-30H2,(H,32,38)(H,33,40)(H,34,39)(H,36,37)(H,42,43)
• InChIKey: GCBNCGVLSAZODW-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 247.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 170174561) is 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)c1cccnc1)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is GCBNCGVLSAZODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O8/c29-13-3-1-8-19(33-26(40)22-10-6-16-35(22)27(41)18-7-5-15-31-17-18)24(38)32-20(11-12-23(36)37)25(39)34-21(28(42)43)9-2-4-14-30/h5,7,15,17,19-22H,1-4,6,8-14,16,29-30H2,(H,32,38)(H,33,40)(H,34,39)(H,36,37)(H,42,43).

What are the key properties of 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 605.69 g/mol, XLogP of -0.65, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 170174561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).