(2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C30H44N4O7S — CID 167094076

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

(2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167094076) has the molecular formula C30H44N4O7S and a molecular weight of 604.77 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167094076
• Molecular Formula: C30H44N4O7S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.29
• IUPAC Name: (2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCOCCOCCOCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C30H44N4O7S/c1-6-39-11-12-40-13-14-41-18-25(36)33-27(30(3,4)5)29(38)34-17-23(35)15-24(34)28(37)31-16-21-7-9-22(10-8-21)26-20(2)32-19-42-26/h7-10,19,23-24,27,35H,6,11-18H2,1-5H3,(H,31,37)(H,33,36)/t23-,24+,27?/m1/s1
• InChIKey: LXZXTYCQDKKLOP-AVPLEESXSA-N
• XLogP: 2.30
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167094076) is (2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCOCCOCCOCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

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

The InChIKey is LXZXTYCQDKKLOP-AVPLEESXSA-N. The full InChI is InChI=1S/C30H44N4O7S/c1-6-39-11-12-40-13-14-41-18-25(36)33-27(30(3,4)5)29(38)34-17-23(35)15-24(34)28(37)31-16-21-7-9-22(10-8-21)26-20(2)32-19-42-26/h7-10,19,23-24,27,35H,6,11-18H2,1-5H3,(H,31,37)(H,33,36)/t23-,24+,27?/m1/s1.

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

(2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 604.77 g/mol, XLogP of 2.30, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167094076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).