2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

C26H43N5O5S — CID 19998189

About 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 19998189) has the molecular formula C26H43N5O5S and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 19998189
• Molecular Formula: C26H43N5O5S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.30
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(N)CCSC)C(=O)O
• InChI: InChI=1S/C26H43N5O5S/c1-4-17(2)22(26(35)36)31-25(34)21(16-18-10-6-5-7-11-18)30-24(33)20(12-8-9-14-27)29-23(32)19(28)13-15-37-3/h5-7,10-11,17,19-22H,4,8-9,12-16,27-28H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)
• InChIKey: FXDQLEOANUWJSE-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 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 19998189) is 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(N)CCSC)C(=O)O.

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

The InChIKey is FXDQLEOANUWJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O5S/c1-4-17(2)22(26(35)36)31-25(34)21(16-18-10-6-5-7-11-18)30-24(33)20(12-8-9-14-27)29-23(32)19(28)13-15-37-3/h5-7,10-11,17,19-22H,4,8-9,12-16,27-28H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36).

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

2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic 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 2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19998189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).