(2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C28H37F3N4O4S — CID 176738751

About (2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176738751) has the molecular formula C28H37F3N4O4S and a molecular weight of 582.69 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176738751
• Molecular Formula: C28H37F3N4O4S
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.25
• IUPAC Name: (2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)C(C)(C)C)C(C)(C)C)C(F)(F)F)cc1
• InChI: InChI=1S/C28H37F3N4O4S/c1-15-20(40-14-32-15)16-8-10-17(11-9-16)21(28(29,30)31)33-23(37)19-12-18(36)13-35(19)24(38)22(26(2,3)4)34-25(39)27(5,6)7/h8-11,14,18-19,21-22,36H,12-13H2,1-7H3,(H,33,37)(H,34,39)/t18-,19+,21?,22-/m0/s1
• InChIKey: UMRRPAZUHXXABS-UPWVYKOGSA-N
• XLogP: 4.38
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176738751) is (2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is UMRRPAZUHXXABS-UPWVYKOGSA-N. The full InChI is InChI=1S/C28H37F3N4O4S/c1-15-20(40-14-32-15)16-8-10-17(11-9-16)21(28(29,30)31)33-23(37)19-12-18(36)13-35(19)24(38)22(26(2,3)4)34-25(39)27(5,6)7/h8-11,14,18-19,21-22,36H,12-13H2,1-7H3,(H,33,37)(H,34,39)/t18-,19+,21?,22-/m0/s1.

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

(2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 582.69 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176738751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).