GA5
Summary
| Name: | tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate |
| Formula: | C37 H49 N3 O8 S |
| Formal charge: | 0 |
| Formula weight: | 695.865 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[(1~{R},4~{S})-7-[[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyl]-4-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(C)c1ccc(cc1)S(=O)(N(CC(O)C(NC(c3ccc2C(O)CCC(c2c3)NC(=O)OC(C)(C)C)=O)Cc4ccccc4)CC(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32+,33+,34-/m1/s1 |
| InChIKey | InChI | 1.03 | CBAMANYQGALFBH-ALMGMPQLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4[C@@H](O)CC[C@@H](NC(=O)OC(C)(C)C)c4c3 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc4[CH](O)CC[CH](NC(=O)OC(C)(C)C)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@@H](CC[C@@H]3O)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc3c(c2)C(CCC3O)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC |
