tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C34H40F3N5O5 — CID 163373684

About tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 163373684) has the molecular formula C34H40F3N5O5 and a molecular weight of 655.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
• PubChem CID: 163373684
• Molecular Formula: C34H40F3N5O5
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.30
• IUPAC Name: tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
• SMILES: CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C[C@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H40F3N5O5/c1-19(2)11-28(30(44)42-18-34(16-22(42)17-38)23-9-7-8-10-27(23)40-31(34)45)41(6)29(43)14-21(39-32(46)47-33(3,4)5)12-20-13-25(36)26(37)15-24(20)35/h7-10,13,15,19,21-22,28H,11-12,14,16,18H2,1-6H3,(H,39,46)(H,40,45)/t21-,22-,28-,34-/m0/s1
• InChIKey: PIYNABURZNWNLK-YTYGQJGISA-N
• XLogP: 4.82
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 163373684) is tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C[C@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The InChIKey is PIYNABURZNWNLK-YTYGQJGISA-N. The full InChI is InChI=1S/C34H40F3N5O5/c1-19(2)11-28(30(44)42-18-34(16-22(42)17-38)23-9-7-8-10-27(23)40-31(34)45)41(6)29(43)14-21(39-32(46)47-33(3,4)5)12-20-13-25(36)26(37)15-24(20)35/h7-10,13,15,19,21-22,28H,11-12,14,16,18H2,1-6H3,(H,39,46)(H,40,45)/t21-,22-,28-,34-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 655.72 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 163373684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).