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

C29H38F2N4O4S — CID 171447572

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

(2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide (PubChem CID 171447572) has the molecular formula C29H38F2N4O4S and a molecular weight of 576.71 g/mol. Its IUPAC name is (2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 171447572
• Molecular Formula: C29H38F2N4O4S
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.26
• IUPAC Name: (2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(NC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C29H38F2N4O4S/c1-15(2)21(17-7-9-18(10-8-17)23-16(3)32-14-40-23)33-25(37)22-20(30)19(36)13-35(22)26(38)24(28(4,5)6)34-27(39)29(31)11-12-29/h7-10,14-15,19-22,24,36H,11-13H2,1-6H3,(H,33,37)(H,34,39)/t19-,20-,21?,22-,24+/m0/s1
• InChIKey: BBVUYXHOFIQDSV-ILEFGNDRSA-N
• XLogP: 3.87
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide (CID 171447572) is (2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is BBVUYXHOFIQDSV-ILEFGNDRSA-N. The full InChI is InChI=1S/C29H38F2N4O4S/c1-15(2)21(17-7-9-18(10-8-17)23-16(3)32-14-40-23)33-25(37)22-20(30)19(36)13-35(22)26(38)24(28(4,5)6)34-27(39)29(31)11-12-29/h7-10,14-15,19-22,24,36H,11-13H2,1-6H3,(H,33,37)(H,34,39)/t19-,20-,21?,22-,24+/m0/s1.

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

(2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 576.71 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171447572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).