4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

C18H32N6O9 — CID 18303636

About 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (PubChem CID 18303636) has the molecular formula C18H32N6O9 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• PubChem CID: 18303636
• Molecular Formula: C18H32N6O9
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.22
• IUPAC Name: 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C18H32N6O9/c19-6-2-1-3-9(20)15(29)23-11(7-14(27)28)17(31)22-10(4-5-13(21)26)16(30)24-12(8-25)18(32)33/h9-12,25H,1-8,19-20H2,(H2,21,26)(H,22,31)(H,23,29)(H,24,30)(H,27,28)(H,32,33)
• InChIKey: DNEYKKVKOYJEML-UHFFFAOYSA-N
• XLogP: -4.29
• TPSA: 277.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	-4.29
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 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (CID 18303636) is 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The InChIKey is DNEYKKVKOYJEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O9/c19-6-2-1-3-9(20)15(29)23-11(7-14(27)28)17(31)22-10(4-5-13(21)26)16(30)24-12(8-25)18(32)33/h9-12,25H,1-8,19-20H2,(H2,21,26)(H,22,31)(H,23,29)(H,24,30)(H,27,28)(H,32,33).

What are the key properties of 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid has a molecular weight of 476.49 g/mol, XLogP of -4.29, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18303636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).