2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

C18H34N6O7 — CID 18305006

About 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 18305006) has the molecular formula C18H34N6O7 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• PubChem CID: 18305006
• Molecular Formula: C18H34N6O7
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.25
• IUPAC Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(C)O)C(=O)O
• InChI: InChI=1S/C18H34N6O7/c1-9(18(30)31)22-17(29)14(10(2)25)24-16(28)12(6-7-13(21)26)23-15(27)11(20)5-3-4-8-19/h9-12,14,25H,3-8,19-20H2,1-2H3,(H2,21,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31)
• InChIKey: CSRVBHMGMBNVML-UHFFFAOYSA-N
• XLogP: -3.35
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	-3.35
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-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 18305006) is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The InChIKey is CSRVBHMGMBNVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O7/c1-9(18(30)31)22-17(29)14(10(2)25)24-16(28)12(6-7-13(21)26)23-15(27)11(20)5-3-4-8-19/h9-12,14,25H,3-8,19-20H2,1-2H3,(H2,21,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31).

What are the key properties of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 446.51 g/mol, XLogP of -3.35, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 18305006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).