N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C34H50FN5O8S — CID 166772001

About N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166772001) has the molecular formula C34H50FN5O8S and a molecular weight of 707.87 g/mol. Its IUPAC name is N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166772001
• Molecular Formula: C34H50FN5O8S
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.34
• IUPAC Name: N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCOCCOCCN)c1
• InChI: InChI=1S/C34H50FN5O8S/c1-22-28(49-21-38-22)23-5-6-24(27(17-23)48-16-15-47-14-13-46-12-11-45-10-9-36)19-37-30(42)26-18-25(41)20-40(26)31(43)29(33(2,3)4)39-32(44)34(35)7-8-34/h5-6,17,21,25-26,29,41H,7-16,18-20,36H2,1-4H3,(H,37,42)(H,39,44)
• InChIKey: DCLIICDVGCYUEI-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 174.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
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 N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166772001) is N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCOCCOCCN)c1.

What is the InChIKey of N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is DCLIICDVGCYUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50FN5O8S/c1-22-28(49-21-38-22)23-5-6-24(27(17-23)48-16-15-47-14-13-46-12-11-45-10-9-36)19-37-30(42)26-18-25(41)20-40(26)31(43)29(33(2,3)4)39-32(44)34(35)7-8-34/h5-6,17,21,25-26,29,41H,7-16,18-20,36H2,1-4H3,(H,37,42)(H,39,44).

What are the key properties of N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 707.87 g/mol, XLogP of 2.12, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166772001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).