5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C19H36N6O6 — CID 18298889

About 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 18298889) has the molecular formula C19H36N6O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 18298889
• Molecular Formula: C19H36N6O6
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.27
• IUPAC Name: 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C19H36N6O6/c1-11(2)9-12(21)17(28)25-13(5-3-4-8-20)18(29)23-10-16(27)24-14(19(30)31)6-7-15(22)26/h11-14H,3-10,20-21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,27)(H,25,28)(H,30,31)
• InChIKey: USBBASWEQSGUOX-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 18298889) is 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is USBBASWEQSGUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O6/c1-11(2)9-12(21)17(28)25-13(5-3-4-8-20)18(29)23-10-16(27)24-14(19(30)31)6-7-15(22)26/h11-14H,3-10,20-21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,27)(H,25,28)(H,30,31).

What are the key properties of 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 444.53 g/mol, XLogP of -2.08, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18298889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).