3KW
Summary
| Name: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one |
| Formula: | C28 H39 N5 O |
| Formal charge: | 0 |
| Formula weight: | 461.642 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one |
| OpenEye OEToolkits | 1.7.6 | (5R)-2-azanylidene-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl]imidazolidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N(C(=[N@H])NC1(CC4CCCC(Nc2nc3c(cc2)cccc3)C4)CCC5CCCCC5)C |
| InChI | InChI | 1.03 | InChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21-,23+,28+/m0/s1 |
| InChIKey | InChI | 1.03 | XBQKWFZOPAEITA-TWLCBMPQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4)C1=O |
| SMILES | CACTVS | 3.385 | CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCC[CH](C3)Nc4ccc5ccccc5n4)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)Nc4ccc5ccccc5n4 |
