tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate

C45H50F8N2O9S — CID 160795548

About tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate (PubChem CID 160795548) has the molecular formula C45H50F8N2O9S and a molecular weight of 946.95 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate
• PubChem CID: 160795548
• Molecular Formula: C45H50F8N2O9S
• Molecular Weight: 946.95 g/mol
• Exact Mass: 946.31
• IUPAC Name: tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate
• SMILES: COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@@H](CC(=O)C(F)(F)c3ccccc3C(F)(F)F)Cc3ccc(CNC(=O)OC(C)(C)C)cc3)C2)cc1
• InChI: InChI=1S/C45H50F8N2O9S/c1-26(2)33(39(58)45(51,52)53)22-37(56)36-21-32(65(61,62)25-29-15-17-31(63-6)18-16-29)24-55(36)40(59)30(19-27-11-13-28(14-12-27)23-54-41(60)64-42(3,4)5)20-38(57)43(46,47)34-9-7-8-10-35(34)44(48,49)50/h7-18,26,30,32-33,36H,19-25H2,1-6H3,(H,54,60)/t30-,32-,33+,36+/m1/s1
• InChIKey: SCJXGAMDQLFIHB-YFOHFSHHSA-N
• XLogP: 8.60
• TPSA: 153.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.95
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate (CID 160795548) is tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@@H](CC(=O)C(F)(F)c3ccccc3C(F)(F)F)Cc3ccc(CNC(=O)OC(C)(C)C)cc3)C2)cc1.

What is the InChIKey of tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate?

The InChIKey is SCJXGAMDQLFIHB-YFOHFSHHSA-N. The full InChI is InChI=1S/C45H50F8N2O9S/c1-26(2)33(39(58)45(51,52)53)22-37(56)36-21-32(65(61,62)25-29-15-17-31(63-6)18-16-29)24-55(36)40(59)30(19-27-11-13-28(14-12-27)23-54-41(60)64-42(3,4)5)20-38(57)43(46,47)34-9-7-8-10-35(34)44(48,49)50/h7-18,26,30,32-33,36H,19-25H2,1-6H3,(H,54,60)/t30-,32-,33+,36+/m1/s1.

What are the key properties of tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate has a molecular weight of 946.95 g/mol, XLogP of 8.60, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[(2R)-5,5-difluoro-2-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(3S)-5,5,5-trifluoro-4-oxo-3-propan-2-ylpentanoyl]pyrrolidine-1-carbonyl]-4-oxo-5-[2-(trifluoromethyl)phenyl]pentyl]phenyl]methyl]carbamate is sourced from PubChem (CID 160795548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).