tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate

C37H52FN5O7S — CID 170329266

About tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 170329266) has the molecular formula C37H52FN5O7S and a molecular weight of 729.92 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate
• PubChem CID: 170329266
• Molecular Formula: C37H52FN5O7S
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.36
• IUPAC Name: tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C37H52FN5O7S/c1-22-29(51-21-40-22)24-8-9-25(28(16-24)49-20-23-10-14-42(15-11-23)34(48)50-36(5,6)7)18-39-31(45)27-17-26(44)19-43(27)32(46)30(35(2,3)4)41-33(47)37(38)12-13-37/h8-9,16,21,23,26-27,30,44H,10-15,17-20H2,1-7H3,(H,39,45)(H,41,47)/t26-,27+,30?/m1/s1
• InChIKey: KJSYBICWWSXURY-QERCTFSXSA-N
• XLogP: 4.76
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate (CID 170329266) is tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate?

The InChIKey is KJSYBICWWSXURY-QERCTFSXSA-N. The full InChI is InChI=1S/C37H52FN5O7S/c1-22-29(51-21-40-22)24-8-9-25(28(16-24)49-20-23-10-14-42(15-11-23)34(48)50-36(5,6)7)18-39-31(45)27-17-26(44)19-43(27)32(46)30(35(2,3)4)41-33(47)37(38)12-13-37/h8-9,16,21,23,26-27,30,44H,10-15,17-20H2,1-7H3,(H,39,45)(H,41,47)/t26-,27+,30?/m1/s1.

What are the key properties of tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 729.92 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170329266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).