[2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite

C25H29IN4O4S — CID 174250655

About [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite

[2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite (PubChem CID 174250655) has the molecular formula C25H29IN4O4S and a molecular weight of 608.50 g/mol. Its IUPAC name is [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite.

Molecular Properties

• Compound Name: [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite
• PubChem CID: 174250655
• Molecular Formula: C25H29IN4O4S
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.10
• IUPAC Name: [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite
• SMILES: Cc1cc(C(C(=O)N2CCC[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OI)C(C)C)on1
• InChI: InChI=1S/C25H29IN4O4S/c1-14(2)22(21-10-15(3)29-34-21)25(32)30-9-5-6-19(30)24(31)27-12-18-8-7-17(11-20(18)33-26)23-16(4)28-13-35-23/h7-8,10-11,13-14,19,22H,5-6,9,12H2,1-4H3,(H,27,31)/t19-,22?/m0/s1
• InChIKey: DKXZWABXCWKWGA-YDNXMHBPSA-N
• XLogP: 5.19
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.50
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite?

The IUPAC name of [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite (CID 174250655) is [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite.

What is the SMILES notation for [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite?

The canonical SMILES for [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite is Cc1cc(C(C(=O)N2CCC[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OI)C(C)C)on1.

What is the InChIKey of [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite?

The InChIKey is DKXZWABXCWKWGA-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H29IN4O4S/c1-14(2)22(21-10-15(3)29-34-21)25(32)30-9-5-6-19(30)24(31)27-12-18-8-7-17(11-20(18)33-26)23-16(4)28-13-35-23/h7-8,10-11,13-14,19,22H,5-6,9,12H2,1-4H3,(H,27,31)/t19-,22?/m0/s1.

What are the key properties of [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite?

[2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite has a molecular weight of 608.50 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite is sourced from PubChem (CID 174250655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).