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

C28H30N6O3 — CID 163373062

IUPACN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,1-dimethylbenzimidazole-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1nc2ccccc2n1C
InChIInChI=1S/C28H30N6O3/c1-17(2)13-23(33(4)26(36)24-30-21-11-7-8-12-22(21)32(24)3)25(35)34-16-28(14-18(34)15-29)19-9-5-6-10-20(19)31-27(28)37/h5-12,17-18,23H,13-14,16H2,1-4H3,(H,31,37)/t18-,23-,28-/m0/s1
InChIKeyZXIFGPBQNBOPIE-HPYKGQJFSA-N
MW498.59 g/mol
LogP3.07
Rot. Bonds5

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

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,1-dimethylbenzimidazole-2-carboxamide (PubChem CID 163373062) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 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]-N,1-dimethylbenzimidazole-2-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]-N,1-dimethylbenzimidazole-2-carboxamide
PubChem CID163373062
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,1-dimethylbenzimidazole-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1nc2ccccc2n1C
InChIInChI=1S/C28H30N6O3/c1-17(2)13-23(33(4)26(36)24-30-21-11-7-8-12-22(21)32(24)3)25(35)34-16-28(14-18(34)15-29)19-9-5-6-10-20(19)31-27(28)37/h5-12,17-18,23H,13-14,16H2,1-4H3,(H,31,37)/t18-,23-,28-/m0/s1
InChIKeyZXIFGPBQNBOPIE-HPYKGQJFSA-N
XLogP3.07
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-N,1-dimethylbenzimidazole-2-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]-N,1-dimethylbenzimidazole-2-carboxamide (CID 163373062) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,1-dimethylbenzimidazole-2-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]-N,1-dimethylbenzimidazole-2-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]-N,1-dimethylbenzimidazole-2-carboxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1nc2ccccc2n1C.
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]-N,1-dimethylbenzimidazole-2-carboxamide?
The InChIKey is ZXIFGPBQNBOPIE-HPYKGQJFSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-17(2)13-23(33(4)26(36)24-30-21-11-7-8-12-22(21)32(24)3)25(35)34-16-28(14-18(34)15-29)19-9-5-6-10-20(19)31-27(28)37/h5-12,17-18,23H,13-14,16H2,1-4H3,(H,31,37)/t18-,23-,28-/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]-N,1-dimethylbenzimidazole-2-carboxamide?
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,1-dimethylbenzimidazole-2-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N,1-dimethylbenzimidazole-2-carboxamide is sourced from PubChem (CID 163373062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).