A1BF3
Summary
| Name: | N-[(2S)-3-cyclohexyl-1-{[(2S,3S)-3-methyl-1-oxo-1-(spiro[indene-1,4'-piperidin]-1'-yl)pentan-2-yl]amino}-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide |
| Formula: | C32 H42 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 546.7 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2S)-3-cyclohexyl-1-{[(2S,3S)-3-methyl-1-oxo-1-(spiro[indene-1,4'-piperidin]-1'-yl)pentan-2-yl]amino}-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{S})-3-methyl-1-oxidanylidene-1-spiro[indene-1,4'-piperidine]-1'-yl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1,2-oxazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NC(CC1CCCCC1)C(=O)NC(C(=O)N1CCC2(C=Cc3ccccc32)CC1)C(C)CC)c1ccno1 |
| InChI | InChI | 1.06 | InChI=1S/C32H42N4O4/c1-3-22(2)28(31(39)36-19-16-32(17-20-36)15-13-24-11-7-8-12-25(24)32)35-29(37)26(21-23-9-5-4-6-10-23)34-30(38)27-14-18-33-40-27/h7-8,11-15,18,22-23,26,28H,3-6,9-10,16-17,19-21H2,1-2H3,(H,34,38)(H,35,37)/t22-,26-,28-/m0/s1 |
| InChIKey | InChI | 1.06 | DCUDDCGUKZLQLN-MCOVPRHSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c2oncc2)C(=O)N3CCC4(CC3)C=Cc5ccccc45 |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](CC1CCCCC1)NC(=O)c2oncc2)C(=O)N3CCC4(CC3)C=Cc5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@H](C)[C@@H](C(=O)N1CCC2(CC1)C=Cc3c2cccc3)NC(=O)[C@H](CC4CCCCC4)NC(=O)c5ccno5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(C)C(C(=O)N1CCC2(CC1)C=Cc3c2cccc3)NC(=O)C(CC4CCCCC4)NC(=O)c5ccno5 |
