2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C24H38N6O6 — CID 22659890

About 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22659890) has the molecular formula C24H38N6O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22659890
• Molecular Formula: C24H38N6O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.29
• IUPAC Name: 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H38N6O6/c1-14(2)20(30-21(32)16(26)13-19(27)31)23(34)28-17(10-6-7-11-25)22(33)29-18(24(35)36)12-15-8-4-3-5-9-15/h3-5,8-9,14,16-18,20H,6-7,10-13,25-26H2,1-2H3,(H2,27,31)(H,28,34)(H,29,33)(H,30,32)(H,35,36)
• InChIKey: HQZILARYPQITJX-UHFFFAOYSA-N
• XLogP: -1.24
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 22659890) is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is HQZILARYPQITJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O6/c1-14(2)20(30-21(32)16(26)13-19(27)31)23(34)28-17(10-6-7-11-25)22(33)29-18(24(35)36)12-15-8-4-3-5-9-15/h3-5,8-9,14,16-18,20H,6-7,10-13,25-26H2,1-2H3,(H2,27,31)(H,28,34)(H,29,33)(H,30,32)(H,35,36).

What are the key properties of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 506.60 g/mol, XLogP of -1.24, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22659890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).