(4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C32H44N4O8S — CID 166501300

About (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 166501300) has the molecular formula C32H44N4O8S and a molecular weight of 644.79 g/mol. Its IUPAC name is (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 166501300
• Molecular Formula: C32H44N4O8S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.29
• IUPAC Name: (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](COCCOCCOCCO)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C32H44N4O8S/c1-20(2)29(28-15-21(3)35-44-28)32(40)36-17-25(38)16-27(36)31(39)34-26(18-43-14-13-42-12-11-41-10-9-37)23-5-7-24(8-6-23)30-22(4)33-19-45-30/h5-8,15,19-20,25-27,29,37-38H,9-14,16-18H2,1-4H3,(H,34,39)/t25-,26+,27?,29?/m1/s1
• InChIKey: KFIFHQNOFBPLPF-BJCUSJBGSA-N
• XLogP: 3.02
• TPSA: 156.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 166501300) is (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(C(C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](COCCOCCOCCO)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KFIFHQNOFBPLPF-BJCUSJBGSA-N. The full InChI is InChI=1S/C32H44N4O8S/c1-20(2)29(28-15-21(3)35-44-28)32(40)36-17-25(38)16-27(36)31(39)34-26(18-43-14-13-42-12-11-41-10-9-37)23-5-7-24(8-6-23)30-22(4)33-19-45-30/h5-8,15,19-20,25-27,29,37-38H,9-14,16-18H2,1-4H3,(H,34,39)/t25-,26+,27?,29?/m1/s1.

What are the key properties of (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

(4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 644.79 g/mol, XLogP of 3.02, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166501300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).