6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C27H43N7O6 — CID 19946759

About 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 19946759) has the molecular formula C27H43N7O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 19946759
• Molecular Formula: C27H43N7O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.33
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C27H43N7O6/c1-16(35)23(26(38)33-22(27(39)40)11-5-7-13-29)34-25(37)21(10-4-6-12-28)32-24(36)19(30)14-17-15-31-20-9-3-2-8-18(17)20/h2-3,8-9,15-16,19,21-23,31,35H,4-7,10-14,28-30H2,1H3,(H,32,36)(H,33,38)(H,34,37)(H,39,40)
• InChIKey: XKHFQLCGBDWAIM-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 238.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	9
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-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 19946759) is 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CC(O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is XKHFQLCGBDWAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N7O6/c1-16(35)23(26(38)33-22(27(39)40)11-5-7-13-29)34-25(37)21(10-4-6-12-28)32-24(36)19(30)14-17-15-31-20-9-3-2-8-18(17)20/h2-3,8-9,15-16,19,21-23,31,35H,4-7,10-14,28-30H2,1H3,(H,32,36)(H,33,38)(H,34,37)(H,39,40).

What are the key properties of 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 561.68 g/mol, XLogP of -0.78, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 19946759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).