(2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione

C28H38N4O3 — CID 164959220

IUPAC(2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@H](CC1CC1)N(C)C)CC(C)(C)C)C(=O)Nc1ccccc12
InChIInChI=1S/C28H38N4O3/c1-27(2,3)15-19(14-23(33)22(31(5)6)13-18-11-12-18)25(34)32-17-28(16-24(32)29-4)20-9-7-8-10-21(20)30-26(28)35/h7-10,18-19,22,24H,11-17H2,1-3,5-6H3,(H,30,35)/t19-,22-,24-,28-/m0/s1
InChIKeyBPDJDSYGGFYOFN-AAIXPWDYSA-N
MW478.64 g/mol
LogP4.10
Rot. Bonds8

About (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione

(2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione (PubChem CID 164959220) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione.

Molecular Properties

Compound Name(2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione
PubChem CID164959220
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name(2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@H](CC1CC1)N(C)C)CC(C)(C)C)C(=O)Nc1ccccc12
InChIInChI=1S/C28H38N4O3/c1-27(2,3)15-19(14-23(33)22(31(5)6)13-18-11-12-18)25(34)32-17-28(16-24(32)29-4)20-9-7-8-10-21(20)30-26(28)35/h7-10,18-19,22,24H,11-17H2,1-3,5-6H3,(H,30,35)/t19-,22-,24-,28-/m0/s1
InChIKeyBPDJDSYGGFYOFN-AAIXPWDYSA-N
XLogP4.10
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione with MolForge

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Related Compounds

N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide
CID 164775219
4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide
CID 164979484
N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 164775201
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
(2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione
CID 168758709
3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide
CID 168758760
(2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide
CID 168758750
N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide
CID 168758765
(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
(2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide
CID 168758764
2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide
CID 165096804

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione?
The IUPAC name of (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione (CID 164959220) is (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione.
What is the SMILES notation for (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione?
The canonical SMILES for (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@H](CC1CC1)N(C)C)CC(C)(C)C)C(=O)Nc1ccccc12.
What is the InChIKey of (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione?
The InChIKey is BPDJDSYGGFYOFN-AAIXPWDYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-27(2,3)15-19(14-23(33)22(31(5)6)13-18-11-12-18)25(34)32-17-28(16-24(32)29-4)20-9-7-8-10-21(20)30-26(28)35/h7-10,18-19,22,24H,11-17H2,1-3,5-6H3,(H,30,35)/t19-,22-,24-,28-/m0/s1.
What are the key properties of (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione?
(2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione has a molecular weight of 478.64 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione is sourced from PubChem (CID 164959220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).