R31
Summary
| Name: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide |
| Formula: | C28 H47 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 549.703 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (2S,4S,5S)-5-azanyl-N-(3-azanyl-2,2-dimethyl-3-oxidanylidene-propyl)-6-[4-[2-(3-methoxypropoxy)phenyl]-3-oxidanylidene-piperazin-1-yl]-4-oxidanyl-2-propan-2-yl-hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN2CC(=O)N(c1ccccc1OCCCOC)CC2 |
| InChI | InChI | 1.03 | InChI=1S/C28H47N5O6/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36)/t20-,21-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | FOAHAYKWNMPVJI-FUDKSRODSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COCCCOc1ccccc1N2CCN(C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O |
| SMILES | CACTVS | 3.370 | COCCCOc1ccccc1N2CCN(C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@H](C[C@@H]([C@H](CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O)C(=O)NCC(C)(C)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(CC(C(CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O)C(=O)NCC(C)(C)C(=O)N |
