6N5
Summary
| Name: | ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide |
| Formula: | C36 H43 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 613.743 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H43N3O6/c1-22(21-40)33(41)31(18-25-10-6-5-7-11-25)38-36(44)32(19-26-14-16-28(45-4)17-15-26)39-34(42)24(3)37-35(43)30-20-27-12-8-9-13-29(27)23(30)2/h5-7,9-17,20,22,24,31-33,40-41H,8,18-19,21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t22-,24+,31+,32+,33+/m1/s1 |
| InChIKey | InChI | 1.03 | RLIQDSPMEVUJOV-CFPFVMHBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC1=C2C=CCC=C2C=C1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccc(cc3)OC)C(=O)N[C@@H](Cc4ccccc4)[C@H]([C@H](C)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1=C2C=CCC=C2C=C1C(=O)NC(C)C(=O)NC(Cc3ccc(cc3)OC)C(=O)NC(Cc4ccccc4)C(C(C)CO)O |
