2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid

C24H47N5O5S — CID 18433987

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid (PubChem CID 18433987) has the molecular formula C24H47N5O5S and a molecular weight of 517.74 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
• PubChem CID: 18433987
• Molecular Formula: C24H47N5O5S
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.33
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
• SMILES: CCSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C24H47N5O5S/c1-6-35-12-10-18(24(33)34)27-22(31)20(14-16(4)5)29-23(32)19(13-15(2)3)28-21(30)17(26)9-7-8-11-25/h15-20H,6-14,25-26H2,1-5H3,(H,27,31)(H,28,30)(H,29,32)(H,33,34)
• InChIKey: ZKOODTUGIKELBC-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	1.22
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-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid (CID 18433987) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid is CCSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid?

The InChIKey is ZKOODTUGIKELBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N5O5S/c1-6-35-12-10-18(24(33)34)27-22(31)20(14-16(4)5)29-23(32)19(13-15(2)3)28-21(30)17(26)9-7-8-11-25/h15-20H,6-14,25-26H2,1-5H3,(H,27,31)(H,28,30)(H,29,32)(H,33,34).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 517.74 g/mol, XLogP of 1.22, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 18433987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).