[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate

C25H35N3O4S3 — CID 71467495

About [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate

[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate (PubChem CID 71467495) has the molecular formula C25H35N3O4S3 and a molecular weight of 537.77 g/mol. Its IUPAC name is [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate
• PubChem CID: 71467495
• Molecular Formula: C25H35N3O4S3
• Molecular Weight: 537.77 g/mol
• Exact Mass: 537.18
• IUPAC Name: [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate
• SMILES: CCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)c1csc(-c2cscn2)n1)C(C)C
• InChI: InChI=1S/C25H35N3O4S3/c1-4-5-6-7-9-12-21(29)34-14-11-8-10-13-32-25(31)22(18(2)3)28-23(30)19-16-35-24(27-19)20-15-33-17-26-20/h8,10,15-18,22H,4-7,9,11-14H2,1-3H3,(H,28,30)/b10-8+/t22-/m0/s1
• InChIKey: JRYBLKCUTITQED-RCHCNPRSSA-N
• XLogP: 6.13
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.77
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate?

The IUPAC name of [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate (CID 71467495) is [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate.

What is the SMILES notation for [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate?

The canonical SMILES for [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate is CCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)c1csc(-c2cscn2)n1)C(C)C.

What is the InChIKey of [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate?

The InChIKey is JRYBLKCUTITQED-RCHCNPRSSA-N. The full InChI is InChI=1S/C25H35N3O4S3/c1-4-5-6-7-9-12-21(29)34-14-11-8-10-13-32-25(31)22(18(2)3)28-23(30)19-16-35-24(27-19)20-15-33-17-26-20/h8,10,15-18,22H,4-7,9,11-14H2,1-3H3,(H,28,30)/b10-8+/t22-/m0/s1.

What are the key properties of [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate?

[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate has a molecular weight of 537.77 g/mol, XLogP of 6.13, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 71467495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).