6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C24H36N6O8 — CID 22654344

About 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 22654344) has the molecular formula C24H36N6O8 and a molecular weight of 536.59 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 22654344
• Molecular Formula: C24H36N6O8
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.26
• IUPAC Name: 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C24H36N6O8/c25-11-5-4-8-17(24(37)38)29-23(36)18(12-14-6-2-1-3-7-14)30-22(35)16(9-10-20(32)33)28-21(34)15(26)13-19(27)31/h1-3,6-7,15-18H,4-5,8-13,25-26H2,(H2,27,31)(H,28,34)(H,29,36)(H,30,35)(H,32,33)(H,37,38)
• InChIKey: VSLXBIQKCAEVFB-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	-2.04
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 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 22654344) is 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is VSLXBIQKCAEVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O8/c25-11-5-4-8-17(24(37)38)29-23(36)18(12-14-6-2-1-3-7-14)30-22(35)16(9-10-20(32)33)28-21(34)15(26)13-19(27)31/h1-3,6-7,15-18H,4-5,8-13,25-26H2,(H2,27,31)(H,28,34)(H,29,36)(H,30,35)(H,32,33)(H,37,38).

What are the key properties of 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 536.59 g/mol, XLogP of -2.04, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22654344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).