(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

C28H33N5O3 — CID 164885459

IUPAC(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
SMILESCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C28H33N5O3/c1-27(2,3)23(30)25(35)32(4)22(14-18-10-6-5-7-11-18)24(34)33-17-28(15-19(33)16-29)20-12-8-9-13-21(20)31-26(28)36/h5-13,19,22-23H,14-15,17,30H2,1-4H3,(H,31,36)/t19-,22-,23+,28-/m0/s1
InChIKeyBBRHFZLEKDFKEA-XNNOPVGKSA-N
MW487.60 g/mol
LogP2.44
Rot. Bonds5

About (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

(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 (PubChem CID 164885459) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164885459
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(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
SMILESCN(C(=O)[C@@H](N)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C28H33N5O3/c1-27(2,3)23(30)25(35)32(4)22(14-18-10-6-5-7-11-18)24(34)33-17-28(15-19(33)16-29)20-12-8-9-13-21(20)31-26(28)36/h5-13,19,22-23H,14-15,17,30H2,1-4H3,(H,31,36)/t19-,22-,23+,28-/m0/s1
InChIKeyBBRHFZLEKDFKEA-XNNOPVGKSA-N
XLogP2.44
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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)-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-trimethyl-2-[(2,4,5-trifluorophenyl)methylamino]butanamide
CID 164885460
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
(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
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
(2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide
CID 168892828
(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
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
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-fluoro-1-oxopentan-2-yl]-N-methylprop-2-enamide
CID 167076130
(2R)-2-acetamido-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-methyl-3-(2,4,5-trifluorophenyl)propanamide
CID 164885541

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)[C@@H](N)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of (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?
The InChIKey is BBRHFZLEKDFKEA-XNNOPVGKSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-27(2,3)23(30)25(35)32(4)22(14-18-10-6-5-7-11-18)24(34)33-17-28(15-19(33)16-29)20-12-8-9-13-21(20)31-26(28)36/h5-13,19,22-23H,14-15,17,30H2,1-4H3,(H,31,36)/t19-,22-,23+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.60 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164885459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).