P46
Summary
| Name: | (3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide |
| Formula: | C23 H27 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 501.555 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide |
| OpenEye OEToolkits | 2.0.4 | (3~{S})-3-azanyl-4-[4-[[2-[2,4-bis(oxidanyl)phenyl]sulfonylisoindol-5-yl]amino]piperidin-1-yl]-4-oxidanylidene-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cc(c(cc1)S(=O)(=O)n3cc2cc(ccc2c3)NC4CCN(C(C(CC(=O)N)N)=O)CC4)O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H27N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,12-13,16,19,26,29-30H,5-8,11,24H2,(H2,25,31)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | HAMJZOUVHDEUSM-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc2ccc3cn(cc3c2)[S](=O)(=O)c4ccc(O)cc4O |
| SMILES | CACTVS | 3.385 | N[CH](CC(N)=O)C(=O)N1CCC(CC1)Nc2ccc3cn(cc3c2)[S](=O)(=O)c4ccc(O)cc4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc2cn(cc2cc1NC3CCN(CC3)C(=O)[C@H](CC(=O)N)N)S(=O)(=O)c4ccc(cc4O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc2cn(cc2cc1NC3CCN(CC3)C(=O)C(CC(=O)N)N)S(=O)(=O)c4ccc(cc4O)O |
