C41
Summary
| Name: | ALISKIREN |
| Formula: | C30 H53 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 551.758 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide |
| OpenEye OEToolkits | 1.5.0 | (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxo-propyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-nonanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1 |
| SMILES_CANONICAL | CACTVS | 3.341 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |
| SMILES | CACTVS | 3.341 | COCCCOc1cc(C[CH](C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(Cc1ccc(c(c1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N |
| InChI | InChI | 1.03 | InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | UXOWGYHJODZGMF-QORCZRPOSA-N |
