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

C27H32N4O5 — CID 163373616

IUPACbenzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12
InChIInChI=1S/C27H32N4O5/c1-26(2,3)13-20(30-25(35)36-15-17-9-5-4-6-10-17)23(33)31-16-27(14-21(31)22(28)32)18-11-7-8-12-19(18)29-24(27)34/h4-12,20-21H,13-16H2,1-3H3,(H2,28,32)(H,29,34)(H,30,35)/t20-,21-,27-/m0/s1
InChIKeyPQLPWFGPVHHOAJ-IZVMNLJQSA-N
MW492.58 g/mol
LogP2.69
Rot. Bonds6

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

benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (PubChem CID 163373616) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
PubChem CID163373616
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Namebenzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12
InChIInChI=1S/C27H32N4O5/c1-26(2,3)13-20(30-25(35)36-15-17-9-5-4-6-10-17)23(33)31-16-27(14-21(31)22(28)32)18-11-7-8-12-19(18)29-24(27)34/h4-12,20-21H,13-16H2,1-3H3,(H2,28,32)(H,29,34)(H,30,35)/t20-,21-,27-/m0/s1
InChIKeyPQLPWFGPVHHOAJ-IZVMNLJQSA-N
XLogP2.69
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 164777020
(2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride
CID 165069434
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-oxo-2-phenylacetamide
CID 166487974
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'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride
CID 171780718
benzyl N-[(2S)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-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 164761275
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
cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate
CID 167446422
(2'S,3R)-5-chloro-1'-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 163373157
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide
CID 166488021
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)oxamide
CID 166487839
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 7020253

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (CID 163373616) is benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PQLPWFGPVHHOAJ-IZVMNLJQSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-26(2,3)13-20(30-25(35)36-15-17-9-5-4-6-10-17)23(33)31-16-27(14-21(31)22(28)32)18-11-7-8-12-19(18)29-24(27)34/h4-12,20-21H,13-16H2,1-3H3,(H2,28,32)(H,29,34)(H,30,35)/t20-,21-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 492.58 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 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'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 163373616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).