N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
C36H43N5O6 — CID 165414257
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N(C)[C@@H](CC(C)C)C(=O)N3C[C@]4(CC3C(=O)C(=O)NC3CCCCC3)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C36H43N5O6/c1-21(2)17-28(40(3)33(44)27-18-23-25(38-27)15-10-16-30(23)47-4)34(45)41-20-36(24-13-8-9-14-26(24)39-35(36)46)19-29(41)31(42)32(43)37-22-11-6-5-7-12-22/h8-10,13-16,18,21-22,28-29,38H,5-7,11-12,17,19-20H2,1-4H3,(H,37,43)(H,39,46)/t28-,29?,36-/m0/s1
InChIKeyFFXDOXZBAZGUDR-WCCRLICXSA-N
MW641.77 g/mol
LogP4.17
Rot. Bonds9
About N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (PubChem CID 165414257) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide |
|---|---|
| PubChem CID | 165414257 |
| Molecular Formula | C36H43N5O6 |
| Molecular Weight | 641.77 g/mol |
| Exact Mass | 641.32 |
| IUPAC Name | N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide |
| SMILES | COc1cccc2[nH]c(C(=O)N(C)[C@@H](CC(C)C)C(=O)N3C[C@]4(CC3C(=O)C(=O)NC3CCCCC3)C(=O)Nc3ccccc34)cc12 |
| InChI | InChI=1S/C36H43N5O6/c1-21(2)17-28(40(3)33(44)27-18-23-25(38-27)15-10-16-30(23)47-4)34(45)41-20-36(24-13-8-9-14-26(24)39-35(36)46)19-29(41)31(42)32(43)37-22-11-6-5-7-12-22/h8-10,13-16,18,21-22,28-29,38H,5-7,11-12,17,19-20H2,1-4H3,(H,37,43)(H,39,46)/t28-,29?,36-/m0/s1 |
| InChIKey | FFXDOXZBAZGUDR-WCCRLICXSA-N |
| XLogP | 4.17 |
| TPSA | 140.91 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 641.77 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (CID 165414257) is N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N(C)[C@@H](CC(C)C)C(=O)N3C[C@]4(CC3C(=O)C(=O)NC3CCCCC3)C(=O)Nc3ccccc34)cc12.
What is the InChIKey of N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?
The InChIKey is FFXDOXZBAZGUDR-WCCRLICXSA-N. The full InChI is InChI=1S/C36H43N5O6/c1-21(2)17-28(40(3)33(44)27-18-23-25(38-27)15-10-16-30(23)47-4)34(45)41-20-36(24-13-8-9-14-26(24)39-35(36)46)19-29(41)31(42)32(43)37-22-11-6-5-7-12-22/h8-10,13-16,18,21-22,28-29,38H,5-7,11-12,17,19-20H2,1-4H3,(H,37,43)(H,39,46)/t28-,29?,36-/m0/s1.
What are the key properties of N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?
N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide has a molecular weight of 641.77 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 165414257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 165414257 — identifiers, structure, computed properties (public domain)
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