E5Y
Summary
| Name: | (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione |
| Formula: | C25 H45 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 479.656 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione |
| OpenEye OEToolkits | 2.0.6 | (5~{S},8~{S},10~{R})-4,5,10-trimethyl-8-[(1~{R})-1-oxidanyl-2-[(5-propyl-1~{H}-pyrazol-3-yl)methylamino]ethyl]-1-oxa-4,7-diazacyclohexadecane-3,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(CNCC(C1CC(CCCCCCOCC(=O)N(C(C(N1)=O)C)C)C)O)cc(CCC)nn2 |
| InChI | InChI | 1.03 | InChI=1S/C25H45N5O4/c1-5-10-20-14-21(29-28-20)15-26-16-23(31)22-13-18(2)11-8-6-7-9-12-34-17-24(32)30(4)19(3)25(33)27-22/h14,18-19,22-23,26,31H,5-13,15-17H2,1-4H3,(H,27,33)(H,28,29)/t18-,19+,22+,23-/m1/s1 |
| InChIKey | InChI | 1.03 | NLWPKRWRLRUIHJ-CQIJRDABSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCc1[nH]nc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N2)c1 |
| SMILES | CACTVS | 3.385 | CCCc1[nH]nc(CNC[CH](O)[CH]2C[CH](C)CCCCCCOCC(=O)N(C)[CH](C)C(=O)N2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCc1cc(n[nH]1)CNC[C@H]([C@@H]2C[C@@H](CCCCCCOCC(=O)N([C@H](C(=O)N2)C)C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCc1cc(n[nH]1)CNCC(C2CC(CCCCCCOCC(=O)N(C(C(=O)N2)C)C)C)O |
