2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid

C17H30N6O4S — CID 18222474

About 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18222474) has the molecular formula C17H30N6O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18222474
• Molecular Formula: C17H30N6O4S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.20
• IUPAC Name: 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C17H30N6O4S/c1-28-7-5-13(17(26)27)22-16(25)14(8-11-9-20-10-21-11)23-15(24)12(19)4-2-3-6-18/h9-10,12-14H,2-8,18-19H2,1H3,(H,20,21)(H,22,25)(H,23,24)(H,26,27)
• InChIKey: YXTKSLRSRXKXNV-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 176.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	-0.78
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-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18222474) is 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is YXTKSLRSRXKXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O4S/c1-28-7-5-13(17(26)27)22-16(25)14(8-11-9-20-10-21-11)23-15(24)12(19)4-2-3-6-18/h9-10,12-14H,2-8,18-19H2,1H3,(H,20,21)(H,22,25)(H,23,24)(H,26,27).

What are the key properties of 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 414.53 g/mol, XLogP of -0.78, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18222474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).