tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate

C39H54N6O6S — CID 176799936

About tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate (PubChem CID 176799936) has the molecular formula C39H54N6O6S and a molecular weight of 734.96 g/mol. Its IUPAC name is tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 176799936
• Molecular Formula: C39H54N6O6S
• Molecular Weight: 734.96 g/mol
• Exact Mass: 734.38
• IUPAC Name: tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(N3CCC(CC4CN(C(=O)OC(C)(C)C)C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C39H54N6O6S/c1-23(2)34(32-18-33(42-51-32)43-14-12-26(13-15-43)16-27-19-44(20-27)38(49)50-39(5,6)7)37(48)45-21-30(46)17-31(45)36(47)41-24(3)28-8-10-29(11-9-28)35-25(4)40-22-52-35/h8-11,18,22-24,26-27,30-31,34,46H,12-17,19-21H2,1-7H3,(H,41,47)/t24-,30+,31-,34-/m0/s1
• InChIKey: LKHAXRXFGNEFNN-HOOQMPIRSA-N
• XLogP: 6.16
• TPSA: 141.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.96
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate (CID 176799936) is tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(N3CCC(CC4CN(C(=O)OC(C)(C)C)C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate?

The InChIKey is LKHAXRXFGNEFNN-HOOQMPIRSA-N. The full InChI is InChI=1S/C39H54N6O6S/c1-23(2)34(32-18-33(42-51-32)43-14-12-26(13-15-43)16-27-19-44(20-27)38(49)50-39(5,6)7)37(48)45-21-30(46)17-31(45)36(47)41-24(3)28-8-10-29(11-9-28)35-25(4)40-22-52-35/h8-11,18,22-24,26-27,30-31,34,46H,12-17,19-21H2,1-7H3,(H,41,47)/t24-,30+,31-,34-/m0/s1.

What are the key properties of tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate has a molecular weight of 734.96 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 176799936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).