3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

C17H30N6O9 — CID 18247538

About 3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18247538) has the molecular formula C17H30N6O9 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18247538
• Molecular Formula: C17H30N6O9
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.21
• IUPAC Name: 3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H30N6O9/c18-4-2-1-3-9(15(29)23-11(7-24)17(31)32)21-16(30)10(6-12(20)25)22-14(28)8(19)5-13(26)27/h8-11,24H,1-7,18-19H2,(H2,20,25)(H,21,30)(H,22,28)(H,23,29)(H,26,27)(H,31,32)
• InChIKey: HVGKGYNMHJVDFO-UHFFFAOYSA-N
• XLogP: -4.68
• TPSA: 277.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	-4.68
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 3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18247538) is 3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is HVGKGYNMHJVDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O9/c18-4-2-1-3-9(15(29)23-11(7-24)17(31)32)21-16(30)10(6-12(20)25)22-14(28)8(19)5-13(26)27/h8-11,24H,1-7,18-19H2,(H2,20,25)(H,21,30)(H,22,28)(H,23,29)(H,26,27)(H,31,32).

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

3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 462.46 g/mol, XLogP of -4.68, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18247538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).