2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid

C18H33N7O7 — CID 22654693

About 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 22654693) has the molecular formula C18H33N7O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 22654693
• Molecular Formula: C18H33N7O7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.24
• IUPAC Name: 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H33N7O7/c1-9(18(31)32)23-16(29)11(4-2-3-7-19)25-17(30)12(5-6-13(21)26)24-15(28)10(20)8-14(22)27/h9-12H,2-8,19-20H2,1H3,(H2,21,26)(H2,22,27)(H,23,29)(H,24,28)(H,25,30)(H,31,32)
• InChIKey: QUHHDOQPZQRAKU-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 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid (CID 22654693) is 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid?

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

What is the InChIKey of 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid?

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

What are the key properties of 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid?

2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic 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 2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 22654693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).