3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C31H39F3N4O8S — CID 167808534

About 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid

3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167808534) has the molecular formula C31H39F3N4O8S and a molecular weight of 684.73 g/mol. Its IUPAC name is 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 167808534
• Molecular Formula: C31H39F3N4O8S
• Molecular Weight: 684.73 g/mol
• Exact Mass: 684.24
• IUPAC Name: 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C)CC(C(=O)O)C2)C(C)(C)C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H38N4O6S.C2HF3O2/c1-16-22(40-15-31-16)18-8-6-17(7-9-18)13-30-24(35)21-10-20(34)14-33(21)25(36)23(28(2,3)4)32-27(39)29(5)11-19(12-29)26(37)38;3-2(4,5)1(6)7/h6-9,15,19-21,23,34H,10-14H2,1-5H3,(H,30,35)(H,32,39)(H,37,38);(H,6,7)/t19?,20-,21+,23+,29?;/m1./s1
• InChIKey: ICUHYOIROFHXFU-MXEMSVSASA-N
• XLogP: 3.36
• TPSA: 186.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.73
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167808534) is 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C)CC(C(=O)O)C2)C(C)(C)C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ICUHYOIROFHXFU-MXEMSVSASA-N. The full InChI is InChI=1S/C29H38N4O6S.C2HF3O2/c1-16-22(40-15-31-16)18-8-6-17(7-9-18)13-30-24(35)21-10-20(34)14-33(21)25(36)23(28(2,3)4)32-27(39)29(5)11-19(12-29)26(37)38;3-2(4,5)1(6)7/h6-9,15,19-21,23,34H,10-14H2,1-5H3,(H,30,35)(H,32,39)(H,37,38);(H,6,7)/t19?,20-,21+,23+,29?;/m1./s1.

What are the key properties of 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 684.73 g/mol, XLogP of 3.36, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-3-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167808534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).