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

C27H29BrN4O4 — CID 172816779

IUPACbenzyl 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
SMILESCC(C)C[C@@H](C(=O)N1C(=O)[C@@]2(CN[C@H](C#N)C2)c2cc(Br)ccc21)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)32-22-10-9-19(28)12-21(22)27(25(32)34)13-20(14-29)30-16-27/h4-10,12,17,20,23,30H,11,13,15-16H2,1-3H3/t20-,23-,27-/m0/s1
InChIKeySXIHEELNINGWLH-XAXKJMDRSA-N
MW553.46 g/mol
LogP4.13
Rot. Bonds6

About 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

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 (PubChem CID 172816779) has the molecular formula C27H29BrN4O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID172816779
Molecular FormulaC27H29BrN4O4
Molecular Weight553.46 g/mol
Exact Mass552.14
IUPAC Namebenzyl 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
SMILESCC(C)C[C@@H](C(=O)N1C(=O)[C@@]2(CN[C@H](C#N)C2)c2cc(Br)ccc21)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)32-22-10-9-19(28)12-21(22)27(25(32)34)13-20(14-29)30-16-27/h4-10,12,17,20,23,30H,11,13,15-16H2,1-3H3/t20-,23-,27-/m0/s1
InChIKeySXIHEELNINGWLH-XAXKJMDRSA-N
XLogP4.13
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 163372771
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-[(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
(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
CID 54010967
CID 87647467
CID 87647467
(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
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-hydroxycarbamate
CID 174607780
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](C(=O)N1C(=O)[C@@]2(CN[C@H](C#N)C2)c2cc(Br)ccc21)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is SXIHEELNINGWLH-XAXKJMDRSA-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)32-22-10-9-19(28)12-21(22)27(25(32)34)13-20(14-29)30-16-27/h4-10,12,17,20,23,30H,11,13,15-16H2,1-3H3/t20-,23-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172816779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).