4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C18H34N6O7 — CID 18744919

About 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 18744919) has the molecular formula C18H34N6O7 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18744919
• Molecular Formula: C18H34N6O7
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.25
• IUPAC Name: 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CO)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H34N6O7/c1-9(2)14(24-15(27)10(20)8-25)17(29)22-11(5-3-4-6-19)16(28)23-12(18(30)31)7-13(21)26/h9-12,14,25H,3-8,19-20H2,1-2H3,(H2,21,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31)
• InChIKey: DJERXAUVHMRSEQ-UHFFFAOYSA-N
• XLogP: -3.49
• 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	-3.49
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 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 18744919) is 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)CO)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

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

What are the key properties of 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 446.51 g/mol, XLogP of -3.49, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18744919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).