2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

C23H45N5O5S — CID 18298579

About 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18298579) has the molecular formula C23H45N5O5S and a molecular weight of 503.71 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18298579
• Molecular Formula: C23H45N5O5S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.31
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)C(=O)O
• InChI: InChI=1S/C23H45N5O5S/c1-14(2)12-16(25)20(29)28-19(13-15(3)4)22(31)26-17(8-6-7-10-24)21(30)27-18(23(32)33)9-11-34-5/h14-19H,6-13,24-25H2,1-5H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33)
• InChIKey: YCQLTYJPLUFEKP-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	0.83
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-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18298579) is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is YCQLTYJPLUFEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O5S/c1-14(2)12-16(25)20(29)28-19(13-15(3)4)22(31)26-17(8-6-7-10-24)21(30)27-18(23(32)33)9-11-34-5/h14-19H,6-13,24-25H2,1-5H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 503.71 g/mol, XLogP of 0.83, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18298579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).