benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate

C26H27FN4O4 — CID 164777005

IUPACbenzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)(F)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C26H27FN4O4/c1-25(2,27)13-21(30-24(34)35-15-17-8-4-3-5-9-17)22(32)31-16-26(12-18(31)14-28)19-10-6-7-11-20(19)29-23(26)33/h3-11,18,21H,12-13,15-16H2,1-2H3,(H,29,33)(H,30,34)/t18-,21-,26-/m0/s1
InChIKeyKIFRFLKRUWFOOS-JCWFFFCVSA-N
MW478.52 g/mol
LogP3.43
Rot. Bonds6

About benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 164777005) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID164777005
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Namebenzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)(F)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C26H27FN4O4/c1-25(2,27)13-21(30-24(34)35-15-17-8-4-3-5-9-17)22(32)31-16-26(12-18(31)14-28)19-10-6-7-11-20(19)29-23(26)33/h3-11,18,21H,12-13,15-16H2,1-2H3,(H,29,33)(H,30,34)/t18-,21-,26-/m0/s1
InChIKeyKIFRFLKRUWFOOS-JCWFFFCVSA-N
XLogP3.43
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate (CID 164777005) is benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)(F)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is KIFRFLKRUWFOOS-JCWFFFCVSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-25(2,27)13-21(30-24(34)35-15-17-8-4-3-5-9-17)22(32)31-16-26(12-18(31)14-28)19-10-6-7-11-20(19)29-23(26)33/h3-11,18,21H,12-13,15-16H2,1-2H3,(H,29,33)(H,30,34)/t18-,21-,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 478.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 164777005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).