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

C30H41FN4O4S — CID 168946258

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

1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide (PubChem CID 168946258) has the molecular formula C30H41FN4O4S and a molecular weight of 572.75 g/mol. Its IUPAC name is 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide
• PubChem CID: 168946258
• Molecular Formula: C30H41FN4O4S
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.28
• IUPAC Name: 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CC(C)C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C30H41FN4O4S/c1-17(2)13-22(19-7-9-20(10-8-19)24-18(3)32-16-40-24)33-26(37)23-14-21(36)15-35(23)27(38)25(29(4,5)6)34-28(39)30(31)11-12-30/h7-10,16-17,21-23,25,36H,11-15H2,1-6H3,(H,33,37)(H,34,39)
• InChIKey: MDVAZZCAGOWWHP-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide (CID 168946258) is 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CC(C)C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1.

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

The InChIKey is MDVAZZCAGOWWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O4S/c1-17(2)13-22(19-7-9-20(10-8-19)24-18(3)32-16-40-24)33-26(37)23-14-21(36)15-35(23)27(38)25(29(4,5)6)34-28(39)30(31)11-12-30/h7-10,16-17,21-23,25,36H,11-15H2,1-6H3,(H,33,37)(H,34,39).

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

1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide has a molecular weight of 572.75 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168946258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).