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

C26H30N4O5 — CID 164777020

IUPACbenzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12
InChIInChI=1S/C26H30N4O5/c1-16(2)12-20(29-25(34)35-14-17-8-4-3-5-9-17)23(32)30-15-26(13-21(30)22(27)31)18-10-6-7-11-19(18)28-24(26)33/h3-11,16,20-21H,12-15H2,1-2H3,(H2,27,31)(H,28,33)(H,29,34)/t20-,21-,26-/m0/s1
InChIKeyRUFHOPINJLKECB-WOVHNISZSA-N
MW478.55 g/mol
LogP2.30
Rot. Bonds7

About 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

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 (PubChem CID 164777020) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 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-methyl-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-methyl-1-oxopentan-2-yl]carbamate
PubChem CID164777020
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Namebenzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12
InChIInChI=1S/C26H30N4O5/c1-16(2)12-20(29-25(34)35-14-17-8-4-3-5-9-17)23(32)30-15-26(13-21(30)22(27)31)18-10-6-7-11-19(18)28-24(26)33/h3-11,16,20-21H,12-15H2,1-2H3,(H2,27,31)(H,28,33)(H,29,34)/t20-,21-,26-/m0/s1
InChIKeyRUFHOPINJLKECB-WOVHNISZSA-N
XLogP2.30
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.30
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-methyl-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]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 163373616
methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate
CID 168792868
N-[(2S)-1-[(2'S,3R)-2'-[2-(benzylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 165060302
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-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(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
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
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
CID 143235785

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-methyl-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-methyl-1-oxopentan-2-yl]carbamate (CID 164777020) is 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.
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-methyl-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-methyl-1-oxopentan-2-yl]carbamate is CC(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-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is RUFHOPINJLKECB-WOVHNISZSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-16(2)12-20(29-25(34)35-14-17-8-4-3-5-9-17)23(32)30-15-26(13-21(30)22(27)31)18-10-6-7-11-19(18)28-24(26)33/h3-11,16,20-21H,12-15H2,1-2H3,(H2,27,31)(H,28,33)(H,29,34)/t20-,21-,26-/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-methyl-1-oxopentan-2-yl]carbamate?
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 has a molecular weight of 478.55 g/mol, XLogP of 2.30, 7 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-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 164777020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).