6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C26H43N5O5S — CID 18299409

About 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 18299409) has the molecular formula C26H43N5O5S and a molecular weight of 537.73 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 18299409
• Molecular Formula: C26H43N5O5S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.30
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C26H43N5O5S/c1-17(2)15-19(28)23(32)29-20(12-14-37-3)24(33)31-22(16-18-9-5-4-6-10-18)25(34)30-21(26(35)36)11-7-8-13-27/h4-6,9-10,17,19-22H,7-8,11-16,27-28H2,1-3H3,(H,29,32)(H,30,34)(H,31,33)(H,35,36)
• InChIKey: JJTJOLFOTUTXEZ-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
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 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 18299409) is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is CSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is JJTJOLFOTUTXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O5S/c1-17(2)15-19(28)23(32)29-20(12-14-37-3)24(33)31-22(16-18-9-5-4-6-10-18)25(34)30-21(26(35)36)11-7-8-13-27/h4-6,9-10,17,19-22H,7-8,11-16,27-28H2,1-3H3,(H,29,32)(H,30,34)(H,31,33)(H,35,36).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 537.73 g/mol, XLogP of 1.02, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18299409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).