N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide

C26H31N7O3 — CID 163373571

IUPACN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cn(C2CCC2)nn1
InChIInChI=1S/C26H31N7O3/c1-16(2)11-22(31(3)23(34)21-14-33(30-29-21)17-7-6-8-17)24(35)32-15-26(12-18(32)13-27)19-9-4-5-10-20(19)28-25(26)36/h4-5,9-10,14,16-18,22H,6-8,11-12,15H2,1-3H3,(H,28,36)/t18-,22-,26-/m0/s1
InChIKeyWLQRBGRLTCMBPB-DOPYIHRPSA-N
MW489.58 g/mol
LogP2.50
Rot. Bonds6

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide (PubChem CID 163373571) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide
PubChem CID163373571
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cn(C2CCC2)nn1
InChIInChI=1S/C26H31N7O3/c1-16(2)11-22(31(3)23(34)21-14-33(30-29-21)17-7-6-8-17)24(35)32-15-26(12-18(32)13-27)19-9-4-5-10-20(19)28-25(26)36/h4-5,9-10,14,16-18,22H,6-8,11-12,15H2,1-3H3,(H,28,36)/t18-,22-,26-/m0/s1
InChIKeyWLQRBGRLTCMBPB-DOPYIHRPSA-N
XLogP2.50
TPSA124.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide (CID 163373571) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cn(C2CCC2)nn1.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide?
The InChIKey is WLQRBGRLTCMBPB-DOPYIHRPSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-16(2)11-22(31(3)23(34)21-14-33(30-29-21)17-7-6-8-17)24(35)32-15-26(12-18(32)13-27)19-9-4-5-10-20(19)28-25(26)36/h4-5,9-10,14,16-18,22H,6-8,11-12,15H2,1-3H3,(H,28,36)/t18-,22-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide?
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-1-cyclobutyl-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 163373571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).