6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

C18H33N7O7 — CID 18235018

About 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 18235018) has the molecular formula C18H33N7O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 18235018
• Molecular Formula: C18H33N7O7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.24
• IUPAC Name: 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H33N7O7/c1-9(20)15(28)23-10(5-6-13(21)26)16(29)25-12(8-14(22)27)17(30)24-11(18(31)32)4-2-3-7-19/h9-12H,2-8,19-20H2,1H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,30)(H,25,29)(H,31,32)
• InChIKey: MFHQMEKNYUJKLB-UHFFFAOYSA-N
• XLogP: -3.86
• TPSA: 262.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• 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-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 18235018) is 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is MFHQMEKNYUJKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O7/c1-9(20)15(28)23-10(5-6-13(21)26)16(29)25-12(8-14(22)27)17(30)24-11(18(31)32)4-2-3-7-19/h9-12H,2-8,19-20H2,1H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,30)(H,25,29)(H,31,32).

What are the key properties of 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 459.50 g/mol, XLogP of -3.86, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18235018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).