N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide
C29H31N7O4 — CID 165112187
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)Nc1nc2ccccc2n1C
InChIInChI=1S/C29H31N7O4/c1-17(2)13-23(34(3)26(39)24(37)33-28-32-21-11-7-8-12-22(21)35(28)4)25(38)36-16-29(14-18(36)15-30)19-9-5-6-10-20(19)31-27(29)40/h5-12,17-18,23H,13-14,16H2,1-4H3,(H,31,40)(H,32,33,37)/t18-,23-,29-/m0/s1
InChIKeyCUHUTLMNLAJPAI-GMXDNTTCSA-N
MW541.61 g/mol
LogP2.40
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'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide (PubChem CID 165112187) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 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'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide.
Molecular Properties
| Compound Name | N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide |
|---|---|
| PubChem CID | 165112187 |
| Molecular Formula | C29H31N7O4 |
| Molecular Weight | 541.61 g/mol |
| Exact Mass | 541.24 |
| IUPAC Name | N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide |
| SMILES | CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)Nc1nc2ccccc2n1C |
| InChI | InChI=1S/C29H31N7O4/c1-17(2)13-23(34(3)26(39)24(37)33-28-32-21-11-7-8-12-22(21)35(28)4)25(38)36-16-29(14-18(36)15-30)19-9-5-6-10-20(19)31-27(29)40/h5-12,17-18,23H,13-14,16H2,1-4H3,(H,31,40)(H,32,33,37)/t18-,23-,29-/m0/s1 |
| InChIKey | CUHUTLMNLAJPAI-GMXDNTTCSA-N |
| XLogP | 2.40 |
| TPSA | 140.43 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 541.61 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
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'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide?
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'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide (CID 165112187) 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'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide.
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'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide?
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'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(=O)Nc1nc2ccccc2n1C.
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'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide?
The InChIKey is CUHUTLMNLAJPAI-GMXDNTTCSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-17(2)13-23(34(3)26(39)24(37)33-28-32-21-11-7-8-12-22(21)35(28)4)25(38)36-16-29(14-18(36)15-30)19-9-5-6-10-20(19)31-27(29)40/h5-12,17-18,23H,13-14,16H2,1-4H3,(H,31,40)(H,32,33,37)/t18-,23-,29-/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'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide?
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide has a molecular weight of 541.61 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 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]-N'-methyl-N-(1-methylbenzimidazol-2-yl)oxamide is sourced from PubChem (CID 165112187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 165112187 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.