6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C29H56N8O8 — CID 19870308

About 6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 19870308) has the molecular formula C29H56N8O8 and a molecular weight of 644.82 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 19870308
• Molecular Formula: C29H56N8O8
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.42
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C29H56N8O8/c1-3-18(2)24(28(43)36-22(29(44)45)12-6-9-17-32)37-27(42)21(11-5-8-16-31)35-26(41)20(10-4-7-15-30)34-25(40)19(33)13-14-23(38)39/h18-22,24H,3-17,30-33H2,1-2H3,(H,34,40)(H,35,41)(H,36,43)(H,37,42)(H,38,39)(H,44,45)
• InChIKey: SJOPYURMMNTIHS-UHFFFAOYSA-N
• XLogP: -1.36
• TPSA: 295.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 19870308) is 6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)O.

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

The InChIKey is SJOPYURMMNTIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N8O8/c1-3-18(2)24(28(43)36-22(29(44)45)12-6-9-17-32)37-27(42)21(11-5-8-16-31)35-26(41)20(10-4-7-15-30)34-25(40)19(33)13-14-23(38)39/h18-22,24H,3-17,30-33H2,1-2H3,(H,34,40)(H,35,41)(H,36,43)(H,37,42)(H,38,39)(H,44,45).

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

6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 644.82 g/mol, XLogP of -1.36, 26 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 19870308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).