6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C18H33N7O7 — CID 18479691

About 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 18479691) has the molecular formula C18H33N7O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 18479691
• Molecular Formula: C18H33N7O7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.24
• IUPAC Name: 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C18H33N7O7/c19-8-2-1-3-12(18(31)32)25-17(30)11(5-7-14(22)27)24-15(28)9-23-16(29)10(20)4-6-13(21)26/h10-12H,1-9,19-20H2,(H2,21,26)(H2,22,27)(H,23,29)(H,24,28)(H,25,30)(H,31,32)
• InChIKey: UDAHRSJTWVFEPD-UHFFFAOYSA-N
• XLogP: -3.86
• TPSA: 262.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	-3.86
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-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 18479691) is 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is UDAHRSJTWVFEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O7/c19-8-2-1-3-12(18(31)32)25-17(30)11(5-7-14(22)27)24-15(28)9-23-16(29)10(20)4-6-13(21)26/h10-12H,1-9,19-20H2,(H2,21,26)(H2,22,27)(H,23,29)(H,24,28)(H,25,30)(H,31,32).

What are the key properties of 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 459.50 g/mol, XLogP of -3.86, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18479691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).