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

C27H29BrN4O4 — CID 167074917

IUPACbenzyl 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
SMILESCC(C)CC(C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Br)cc12)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H29BrN4O4/c1-17(2)11-23(31(3)26(35)36-15-18-7-5-4-6-8-18)24(33)32-16-27(13-20(32)14-29)21-12-19(28)9-10-22(21)30-25(27)34/h4-10,12,17,20,23H,11,13,15-16H2,1-3H3,(H,30,34)/t20-,23?,27-/m0/s1
InChIKeyDHLRRGZOSLBUBT-SBJNEVENSA-N
MW553.46 g/mol
LogP4.45
Rot. Bonds6

About 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

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 (PubChem CID 167074917) has the molecular formula C27H29BrN4O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID167074917
Molecular FormulaC27H29BrN4O4
Molecular Weight553.46 g/mol
Exact Mass552.14
IUPAC Namebenzyl 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
SMILESCC(C)CC(C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Br)cc12)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H29BrN4O4/c1-17(2)11-23(31(3)26(35)36-15-18-7-5-4-6-8-18)24(33)32-16-27(13-20(32)14-29)21-12-19(28)9-10-22(21)30-25(27)34/h4-10,12,17,20,23H,11,13,15-16H2,1-3H3,(H,30,34)/t20-,23?,27-/m0/s1
InChIKeyDHLRRGZOSLBUBT-SBJNEVENSA-N
XLogP4.45
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(4-methoxy-1H-inden-2-yl)methyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 165414265
benzyl N-[(2S)-1-[(2'S,3R)-5-bromo-2'-cyano-2-oxospiro[indole-3,4'-pyrrolidine]-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 172816779
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 163373416
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-phenylpropanediamide
CID 168880601
2-chloro-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-5-methoxy-N-methylbenzamide
CID 165414281
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)-N,N'-dimethyloxamide
CID 165112179
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indazole-3-carboxamide
CID 165414297
4-cyano-N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylpyridine-3-carboxamide
CID 165414283
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-6-phenyl-1H-indole-2-carboxamide
CID 163373009
N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-5-phenyl-1H-indole-2-carboxamide
CID 165414277

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Br)cc12)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is DHLRRGZOSLBUBT-SBJNEVENSA-N. The full InChI is InChI=1S/C27H29BrN4O4/c1-17(2)11-23(31(3)26(35)36-15-18-7-5-4-6-8-18)24(33)32-16-27(13-20(32)14-29)21-12-19(28)9-10-22(21)30-25(27)34/h4-10,12,17,20,23H,11,13,15-16H2,1-3H3,(H,30,34)/t20-,23?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167074917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).