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

C28H32N4O4 — CID 165414263

IUPACbenzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C28H32N4O4/c1-27(2,3)15-23(31(4)26(35)36-17-19-10-6-5-7-11-19)24(33)32-18-28(14-20(32)16-29)21-12-8-9-13-22(21)30-25(28)34/h5-13,20,23H,14-15,17-18H2,1-4H3,(H,30,34)/t20?,23-,28-/m0/s1
InChIKeyMOLBWBAYTJOARK-RSBJHCHKSA-N
MW488.59 g/mol
LogP4.07
Rot. Bonds5

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

benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 165414263) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID165414263
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Namebenzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C28H32N4O4/c1-27(2,3)15-23(31(4)26(35)36-17-19-10-6-5-7-11-19)24(33)32-18-28(14-20(32)16-29)21-12-8-9-13-22(21)30-25(28)34/h5-13,20,23H,14-15,17-18H2,1-4H3,(H,30,34)/t20?,23-,28-/m0/s1
InChIKeyMOLBWBAYTJOARK-RSBJHCHKSA-N
XLogP4.07
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide
CID 167073078
benzyl N-[1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-propylcarbamate
CID 163373169
benzyl N-[1-[(2'S,3R)-5-bromo-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 167074917
benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 164885458
(2S)-2-amino-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethylbutanamide
CID 164885459
(1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167054388
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]-N-methylprop-2-enamide
CID 163373154
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 164885503
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide
CID 167054352
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,5-difluoro-N-methyl-1H-indole-2-carboxamide
CID 163372853
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 165414310
N-[1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 167075427

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 165414263) is benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(CC1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is MOLBWBAYTJOARK-RSBJHCHKSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-27(2,3)15-23(31(4)26(35)36-17-19-10-6-5-7-11-19)24(33)32-18-28(14-20(32)16-29)21-12-8-9-13-22(21)30-25(28)34/h5-13,20,23H,14-15,17-18H2,1-4H3,(H,30,34)/t20?,23-,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 488.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 165414263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).