(2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C32H45N5O3 — CID 167446034

IUPAC(2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(C)N1[C@H](C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccccc23)CC2CCCC[C@@H]21
InChIInChI=1S/C32H45N5O3/c1-20(2)37-25-14-10-7-11-21(25)15-26(37)28(38)35(6)27(17-31(3,4)5)29(39)36-19-32(16-22(36)18-33)23-12-8-9-13-24(23)34-30(32)40/h8-9,12-13,20-22,25-27H,7,10-11,14-17,19H2,1-6H3,(H,34,40)/t21?,22-,25-,26-,27-,32-/m0/s1
InChIKeyUMBDAJPSZBLQOH-AHHWFEAASA-N
MW547.74 g/mol
LogP4.31
Rot. Bonds5

About (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 167446034) has the molecular formula C32H45N5O3 and a molecular weight of 547.74 g/mol. Its IUPAC name is (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID167446034
Molecular FormulaC32H45N5O3
Molecular Weight547.74 g/mol
Exact Mass547.35
IUPAC Name(2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(C)N1[C@H](C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccccc23)CC2CCCC[C@@H]21
InChIInChI=1S/C32H45N5O3/c1-20(2)37-25-14-10-7-11-21(25)15-26(37)28(38)35(6)27(17-31(3,4)5)29(39)36-19-32(16-22(36)18-33)23-12-8-9-13-24(23)34-30(32)40/h8-9,12-13,20-22,25-27H,7,10-11,14-17,19H2,1-6H3,(H,34,40)/t21?,22-,25-,26-,27-,32-/m0/s1
InChIKeyUMBDAJPSZBLQOH-AHHWFEAASA-N
XLogP4.31
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 167446034) is (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CC(C)N1[C@H](C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccccc23)CC2CCCC[C@@H]21.
What is the InChIKey of (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is UMBDAJPSZBLQOH-AHHWFEAASA-N. The full InChI is InChI=1S/C32H45N5O3/c1-20(2)37-25-14-10-7-11-21(25)15-26(37)28(38)35(6)27(17-31(3,4)5)29(39)36-19-32(16-22(36)18-33)23-12-8-9-13-24(23)34-30(32)40/h8-9,12-13,20-22,25-27H,7,10-11,14-17,19H2,1-6H3,(H,34,40)/t21?,22-,25-,26-,27-,32-/m0/s1.
What are the key properties of (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 547.74 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7aS)-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-1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 167446034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).