ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate

C41H55F6N5O6 — CID 146824492

About ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate

ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate (PubChem CID 146824492) has the molecular formula C41H55F6N5O6 and a molecular weight of 827.91 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate
• PubChem CID: 146824492
• Molecular Formula: C41H55F6N5O6
• Molecular Weight: 827.91 g/mol
• Exact Mass: 827.41
• IUPAC Name: ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](CC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H55F6N5O6/c1-38(2,3)57-34(54)15-12-28(36(56)58-39(4,5)6)24-30(53)9-7-8-26-17-21-51(22-18-26)32-25-33(50-37(49-32)41(45,46)47)52-23-19-31(52)35(55)48-20-16-27-10-13-29(14-11-27)40(42,43)44/h10-11,13-14,25-26,28,31H,7-9,12,15-24H2,1-6H3,(H,48,55)/t28-,31+/m1/s1
• InChIKey: SCRRUBLOZBZIKD-MVSFAKPFSA-N
• XLogP: 7.88
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.91
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate?

The IUPAC name of ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate (CID 146824492) is ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate.

What is the SMILES notation for ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate?

The canonical SMILES for ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate is CC(C)(C)OC(=O)CC[C@H](CC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate?

The InChIKey is SCRRUBLOZBZIKD-MVSFAKPFSA-N. The full InChI is InChI=1S/C41H55F6N5O6/c1-38(2,3)57-34(54)15-12-28(36(56)58-39(4,5)6)24-30(53)9-7-8-26-17-21-51(22-18-26)32-25-33(50-37(49-32)41(45,46)47)52-23-19-31(52)35(55)48-20-16-27-10-13-29(14-11-27)40(42,43)44/h10-11,13-14,25-26,28,31H,7-9,12,15-24H2,1-6H3,(H,48,55)/t28-,31+/m1/s1.

What are the key properties of ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate?

ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate has a molecular weight of 827.91 g/mol, XLogP of 7.88, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R)-2-[2-oxo-5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentyl]pentanedioate is sourced from PubChem (CID 146824492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).