(2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide

C39H61IN4O8S — CID 169001349

About (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 169001349) has the molecular formula C39H61IN4O8S and a molecular weight of 872.91 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 169001349
• Molecular Formula: C39H61IN4O8S
• Molecular Weight: 872.91 g/mol
• Exact Mass: 872.33
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCOCCOCCOCCOCCCCCCI)C(C)(C)C)cc1
• InChI: InChI=1S/C39H61IN4O8S/c1-29-35(53-28-41-29)30-13-15-31(16-14-30)42-37(47)33-26-32(45)27-44(33)38(48)36(39(2,3)4)43-34(46)12-8-7-11-19-50-21-23-52-25-24-51-22-20-49-18-10-6-5-9-17-40/h13-16,28,32-33,36,45H,5-12,17-27H2,1-4H3,(H,42,47)(H,43,46)/t32-,33+,36?/m1/s1
• InChIKey: XKFXVUGZNUBTIS-BBZLWSGTSA-N
• XLogP: 6.17
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.91
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide (CID 169001349) is (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCOCCOCCOCCOCCCCCCI)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is XKFXVUGZNUBTIS-BBZLWSGTSA-N. The full InChI is InChI=1S/C39H61IN4O8S/c1-29-35(53-28-41-29)30-13-15-31(16-14-30)42-37(47)33-26-32(45)27-44(33)38(48)36(39(2,3)4)43-34(46)12-8-7-11-19-50-21-23-52-25-24-51-22-20-49-18-10-6-5-9-17-40/h13-16,28,32-33,36,45H,5-12,17-27H2,1-4H3,(H,42,47)(H,43,46)/t32-,33+,36?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 872.91 g/mol, XLogP of 6.17, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[6-[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169001349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).