I88
Summary
| Name: | methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate |
| Formula: | C23 H37 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 467.556 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/t17-,18+,19+,20+/m1/s1 |
| InChIKey | InChI | 1.06 | LCFWQIPNOMDXPJ-FYQPLNBISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCCO |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)CCCCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)OC)NC(=O)[C@H]([C@@H](CCCCO)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)OC)NC(=O)C(C(CCCCO)N)O |
