2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C26H36N8O6 — CID 19946736

About 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 19946736) has the molecular formula C26H36N8O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 19946736
• Molecular Formula: C26H36N8O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.28
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NCCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C26H36N8O6/c27-8-4-3-7-20(32-23(36)18(28)9-15-11-30-19-6-2-1-5-17(15)19)24(37)34-22(13-35)25(38)33-21(26(39)40)10-16-12-29-14-31-16/h1-2,5-6,11-12,14,18,20-22,30,35H,3-4,7-10,13,27-28H2,(H,29,31)(H,32,36)(H,33,38)(H,34,37)(H,39,40)
• InChIKey: JWPZHOHWKFRUQI-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 241.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	-1.34
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 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 19946736) is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is JWPZHOHWKFRUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O6/c27-8-4-3-7-20(32-23(36)18(28)9-15-11-30-19-6-2-1-5-17(15)19)24(37)34-22(13-35)25(38)33-21(26(39)40)10-16-12-29-14-31-16/h1-2,5-6,11-12,14,18,20-22,30,35H,3-4,7-10,13,27-28H2,(H,29,31)(H,32,36)(H,33,38)(H,34,37)(H,39,40).

What are the key properties of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 556.62 g/mol, XLogP of -1.34, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 19946736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).