5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

C19H34N6O9 — CID 18304354

About 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (PubChem CID 18304354) has the molecular formula C19H34N6O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• PubChem CID: 18304354
• Molecular Formula: C19H34N6O9
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.24
• IUPAC Name: 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C19H34N6O9/c1-9(26)15(19(33)34)25-18(32)12(8-13(22)27)24-17(31)11(5-6-14(28)29)23-16(30)10(21)4-2-3-7-20/h9-12,15,26H,2-8,20-21H2,1H3,(H2,22,27)(H,23,30)(H,24,31)(H,25,32)(H,28,29)(H,33,34)
• InChIKey: YTCDCVXWOICIPR-UHFFFAOYSA-N
• XLogP: -3.90
• TPSA: 277.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (CID 18304354) is 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The InChIKey is YTCDCVXWOICIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O9/c1-9(26)15(19(33)34)25-18(32)12(8-13(22)27)24-17(31)11(5-6-14(28)29)23-16(30)10(21)4-2-3-7-20/h9-12,15,26H,2-8,20-21H2,1H3,(H2,22,27)(H,23,30)(H,24,31)(H,25,32)(H,28,29)(H,33,34).

What are the key properties of 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid has a molecular weight of 490.51 g/mol, XLogP of -3.90, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18304354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).