1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C28H35FN4O6S — CID 175842670

About 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175842670) has the molecular formula C28H35FN4O6S and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175842670
• Molecular Formula: C28H35FN4O6S
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.23
• IUPAC Name: 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC=O)c1
• InChI: InChI=1S/C28H35FN4O6S/c1-16-22(40-15-31-16)17-5-6-18(21(11-17)39-10-9-34)13-30-24(36)20-12-19(35)14-33(20)25(37)23(27(2,3)4)32-26(38)28(29)7-8-28/h5-6,9,11,15,19-20,23,35H,7-8,10,12-14H2,1-4H3,(H,30,36)(H,32,38)/t19?,20?,23-/m1/s1
• InChIKey: IEWUNBDYOJTDGF-YABDQXBESA-N
• XLogP: 2.31
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175842670) is 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC=O)c1.

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

The InChIKey is IEWUNBDYOJTDGF-YABDQXBESA-N. The full InChI is InChI=1S/C28H35FN4O6S/c1-16-22(40-15-31-16)17-5-6-18(21(11-17)39-10-9-34)13-30-24(36)20-12-19(35)14-33(20)25(37)23(27(2,3)4)32-26(38)28(29)7-8-28/h5-6,9,11,15,19-20,23,35H,7-8,10,12-14H2,1-4H3,(H,30,36)(H,32,38)/t19?,20?,23-/m1/s1.

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

1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 574.68 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175842670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).