6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C19H32N8O6 — CID 18479731

About 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 18479731) has the molecular formula C19H32N8O6 and a molecular weight of 468.52 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 18479731
• Molecular Formula: C19H32N8O6
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.24
• IUPAC Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C19H32N8O6/c20-6-2-1-3-13(19(32)33)27-18(31)14(7-11-8-23-10-25-11)26-16(29)9-24-17(30)12(21)4-5-15(22)28/h8,10,12-14H,1-7,9,20-21H2,(H2,22,28)(H,23,25)(H,24,30)(H,26,29)(H,27,31)(H,32,33)
• InChIKey: NNRPYCINSAXKOR-UHFFFAOYSA-N
• XLogP: -3.16
• TPSA: 248.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	8
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-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 18479731) is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The InChIKey is NNRPYCINSAXKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N8O6/c20-6-2-1-3-13(19(32)33)27-18(31)14(7-11-8-23-10-25-11)26-16(29)9-24-17(30)12(21)4-5-15(22)28/h8,10,12-14H,1-7,9,20-21H2,(H2,22,28)(H,23,25)(H,24,30)(H,26,29)(H,27,31)(H,32,33).

What are the key properties of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 468.52 g/mol, XLogP of -3.16, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18479731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).