tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate

C42H49FN4O6S — CID 70212946

About tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 70212946) has the molecular formula C42H49FN4O6S and a molecular weight of 756.94 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate
• PubChem CID: 70212946
• Molecular Formula: C42H49FN4O6S
• Molecular Weight: 756.94 g/mol
• Exact Mass: 756.34
• IUPAC Name: tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(CF)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3C[C@@H](OCc4ccccc4)CN3C(=O)OC(C)(C)C)c2)n1
• InChI: InChI=1S/C42H49FN4O6S/c1-27-26-54-39(44-27)35-16-11-17-46(35)40(50)32-19-30(23-43)18-31(21-32)38(49)45-34(20-28-12-7-5-8-13-28)37(48)36-22-33(52-25-29-14-9-6-10-15-29)24-47(36)41(51)53-42(2,3)4/h5-10,12-15,18-19,21,26,33-37,48H,11,16-17,20,22-25H2,1-4H3,(H,45,49)/t33-,34+,35-,36-,37+/m1/s1
• InChIKey: PKMHQTAAOZMLNH-ORIAJCIFSA-N
• XLogP: 7.20
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.94
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 70212946) is tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate is Cc1csc([C@H]2CCCN2C(=O)c2cc(CF)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3C[C@@H](OCc4ccccc4)CN3C(=O)OC(C)(C)C)c2)n1.

What is the InChIKey of tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate?

The InChIKey is PKMHQTAAOZMLNH-ORIAJCIFSA-N. The full InChI is InChI=1S/C42H49FN4O6S/c1-27-26-54-39(44-27)35-16-11-17-46(35)40(50)32-19-30(23-43)18-31(21-32)38(49)45-34(20-28-12-7-5-8-13-28)37(48)36-22-33(52-25-29-14-9-6-10-15-29)24-47(36)41(51)53-42(2,3)4/h5-10,12-15,18-19,21,26,33-37,48H,11,16-17,20,22-25H2,1-4H3,(H,45,49)/t33-,34+,35-,36-,37+/m1/s1.

What are the key properties of tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate?

tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 756.94 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-2-[(1S,2S)-2-[[3-(fluoromethyl)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-3-phenylpropyl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 70212946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).