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

C22H43N5O5S2 — CID 19997372

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

6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 19997372) has the molecular formula C22H43N5O5S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 19997372
• Molecular Formula: C22H43N5O5S2
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.27
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H43N5O5S2/c1-5-14(2)18(27-19(28)15(24)9-12-33-3)21(30)25-16(10-13-34-4)20(29)26-17(22(31)32)8-6-7-11-23/h14-18H,5-13,23-24H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)
• InChIKey: LHAKDWXDTLQAFR-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	6
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-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 19997372) is 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is LHAKDWXDTLQAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O5S2/c1-5-14(2)18(27-19(28)15(24)9-12-33-3)21(30)25-16(10-13-34-4)20(29)26-17(22(31)32)8-6-7-11-23/h14-18H,5-13,23-24H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32).

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

6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 521.75 g/mol, XLogP of 0.53, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 19997372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).