tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate

C43H50F8N4O8S — CID 166842131

About tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate (PubChem CID 166842131) has the molecular formula C43H50F8N4O8S and a molecular weight of 934.94 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate
• PubChem CID: 166842131
• Molecular Formula: C43H50F8N4O8S
• Molecular Weight: 934.94 g/mol
• Exact Mass: 934.32
• IUPAC Name: tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate
• SMILES: COc1ccc(CS(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(O)C(F)(F)c3ccccc3C(F)(F)F)C2)cc1
• InChI: InChI=1S/C43H50F8N4O8S/c1-24(2)34(35(56)43(49,50)51)54-36(57)33-20-29(64(61)23-27-15-17-28(62-6)18-16-27)22-55(33)37(58)32(19-25-11-13-26(14-12-25)21-52-39(60)63-40(3,4)5)53-38(59)41(44,45)30-9-7-8-10-31(30)42(46,47)48/h7-18,24,29,32-34,38,53,59H,19-23H2,1-6H3,(H,52,60)(H,54,57)/t29-,32+,33+,34+,38?,64?/m1/s1
• InChIKey: PEBIUDMMNPSFHL-IGHPOYPESA-N
• XLogP: 6.54
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.94
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate (CID 166842131) is tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate is COc1ccc(CS(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CNC(=O)OC(C)(C)C)cc3)NC(O)C(F)(F)c3ccccc3C(F)(F)F)C2)cc1.

What is the InChIKey of tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate?

The InChIKey is PEBIUDMMNPSFHL-IGHPOYPESA-N. The full InChI is InChI=1S/C43H50F8N4O8S/c1-24(2)34(35(56)43(49,50)51)54-36(57)33-20-29(64(61)23-27-15-17-28(62-6)18-16-27)22-55(33)37(58)32(19-25-11-13-26(14-12-25)21-52-39(60)63-40(3,4)5)53-38(59)41(44,45)30-9-7-8-10-31(30)42(46,47)48/h7-18,24,29,32-34,38,53,59H,19-23H2,1-6H3,(H,52,60)(H,54,57)/t29-,32+,33+,34+,38?,64?/m1/s1.

What are the key properties of tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate has a molecular weight of 934.94 g/mol, XLogP of 6.54, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[(2S)-2-[[2,2-difluoro-1-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfinyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate is sourced from PubChem (CID 166842131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).