N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide

C24H31IN4O4S — CID 126619622

About N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide

N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide (PubChem CID 126619622) has the molecular formula C24H31IN4O4S and a molecular weight of 598.51 g/mol. Its IUPAC name is N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide.

Molecular Properties

• Compound Name: N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide
• PubChem CID: 126619622
• Molecular Formula: C24H31IN4O4S
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.11
• IUPAC Name: N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)I)C(C)(C)C)cc1
• InChI: InChI=1S/C24H31IN4O4S/c1-13(15-6-8-16(9-7-15)19-14(2)26-12-34-19)27-21(31)18-10-17(30)11-29(18)22(32)20(24(3,4)5)28-23(25)33/h6-9,12-13,17-18,20,30H,10-11H2,1-5H3,(H,27,31)(H,28,33)
• InChIKey: LUXDWWDONGVHTB-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide?

The IUPAC name of N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide (CID 126619622) is N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide.

What is the SMILES notation for N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide?

The canonical SMILES for N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)I)C(C)(C)C)cc1.

What is the InChIKey of N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide?

The InChIKey is LUXDWWDONGVHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN4O4S/c1-13(15-6-8-16(9-7-15)19-14(2)26-12-34-19)27-21(31)18-10-17(30)11-29(18)22(32)20(24(3,4)5)28-23(25)33/h6-9,12-13,17-18,20,30H,10-11H2,1-5H3,(H,27,31)(H,28,33).

What are the key properties of N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide?

N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide has a molecular weight of 598.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide is sourced from PubChem (CID 126619622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).