GW2
Summary
| Name: | (2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide |
| Formula: | C35 H56 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 644.842 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H56N4O7/c1-23(22-40)33(42)30(20-27-9-6-8-26-7-4-5-10-29(26)27)37-35(44)31(19-25-11-13-28(45-3)14-12-25)38-34(43)24(2)36-32(41)21-39-15-17-46-18-16-39/h11-14,23-24,26-27,29-31,33,40,42H,4-10,15-22H2,1-3H3,(H,36,41)(H,37,44)(H,38,43)/t23-,24+,26+,27+,29-,30+,31+,33+/m1/s1 |
| InChIKey | InChI | 1.03 | UCGLTFMSOJQUDT-YLXJCCLLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]3CCC[C@@H]4CCCC[C@@H]34)[C@@H](O)[C@H](C)CO)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CCC[CH]4CCCC[CH]34)[CH](O)[CH](C)CO)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](CO)[C@@H]([C@H](C[C@@H]1CCC[C@H]2[C@H]1CCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](C)NC(=O)CN4CCOCC4)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CO)C(C(CC1CCCC2C1CCCC2)NC(=O)C(Cc3ccc(cc3)OC)NC(=O)C(C)NC(=O)CN4CCOCC4)O |
