5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C33H51IN4O6S2 — CID 142390066

About 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142390066) has the molecular formula C33H51IN4O6S2 and a molecular weight of 790.83 g/mol. Its IUPAC name is 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142390066
• Molecular Formula: C33H51IN4O6S2
• Molecular Weight: 790.83 g/mol
• Exact Mass: 790.23
• IUPAC Name: 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(C=O)NC(=O)CCOCCOCCCCCOSI.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C)cc1
• InChI: InChI=1S/C17H21N3OS.C16H30INO5S/c1-12-16(22-11-19-12)14-7-5-13(6-8-14)10-18-17(21)15-4-3-9-20(15)2;1-16(2,3)14(13-19)18-15(20)7-10-22-12-11-21-8-5-4-6-9-23-24-17/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,18,21);13-14H,4-12H2,1-3H3,(H,18,20)
• InChIKey: MKJNOOJMHUPSKJ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.83
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142390066) is 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)C(C=O)NC(=O)CCOCCOCCCCCOSI.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C)cc1.

What is the InChIKey of 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MKJNOOJMHUPSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.C16H30INO5S/c1-12-16(22-11-19-12)14-7-5-13(6-8-14)10-18-17(21)15-4-3-9-20(15)2;1-16(2,3)14(13-19)18-15(20)7-10-22-12-11-21-8-5-4-6-9-23-24-17/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,18,21);13-14H,4-12H2,1-3H3,(H,18,20).

What are the key properties of 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 790.83 g/mol, XLogP of 6.15, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142390066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).