(2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C32H45FN4O4S — CID 167386271

About (2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167386271) has the molecular formula C32H45FN4O4S and a molecular weight of 600.80 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167386271
• Molecular Formula: C32H45FN4O4S
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.31
• IUPAC Name: (2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(CC(C)(C)C)c1
• InChI: InChI=1S/C32H45FN4O4S/c1-18(23-10-9-20(25-19(2)34-17-42-25)13-21(23)15-30(3,4)5)35-27(39)24-14-22(38)16-37(24)28(40)26(31(6,7)8)36-29(41)32(33)11-12-32/h9-10,13,17-18,22,24,26,38H,11-12,14-16H2,1-8H3,(H,35,39)(H,36,41)/t18-,22+,24-,26+/m0/s1
• InChIKey: LUGVTFVIDBHLEL-NNFZROFRSA-N
• XLogP: 4.88
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167386271) is (2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(CC(C)(C)C)c1.

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

The InChIKey is LUGVTFVIDBHLEL-NNFZROFRSA-N. The full InChI is InChI=1S/C32H45FN4O4S/c1-18(23-10-9-20(25-19(2)34-17-42-25)13-21(23)15-30(3,4)5)35-27(39)24-14-22(38)16-37(24)28(40)26(31(6,7)8)36-29(41)32(33)11-12-32/h9-10,13,17-18,22,24,26,38H,11-12,14-16H2,1-8H3,(H,35,39)(H,36,41)/t18-,22+,24-,26+/m0/s1.

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

(2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 600.80 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167386271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).