ZRN
Summary
| Name: | (2R,3S)-3-[(2S)-2-amino-4,4-diethyl-6-oxo-1,3-diazinan-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide |
| Formula: | C29 H36 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 520.62 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S)-3-[(2Z)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S})-3-(2-azanylidene-4,4-diethyl-6-oxidanylidene-1,3-diazinan-1-yl)-2-(methoxymethyl)-2-methyl-~{N}-[(1~{R},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-3~{H}-1-benzofuran-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1Cc2ccccc2C1NC(=O)c1cc2c(cc1)OC(C)(COC)C2N1C(=N)NC(CC)(CC)CC1=O |
| InChI | InChI | 1.06 | InChI=1S/C29H36N4O5/c1-5-29(6-2)15-23(35)33(27(30)32-29)25-20-13-18(11-12-22(20)38-28(25,3)16-37-4)26(36)31-24-19-10-8-7-9-17(19)14-21(24)34/h7-13,21,24-25,34H,5-6,14-16H2,1-4H3,(H2,30,32)(H,31,36)/t21-,24-,25+,28+/m1/s1 |
| InChIKey | InChI | 1.06 | LREJHMJDUFIXDP-IWNAYQHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1(CC)CC(=O)N([C@H]2c3cc(ccc3O[C@@]2(C)COC)C(=O)N[C@H]4[C@H](O)Cc5ccccc45)C(=N)N1 |
| SMILES | CACTVS | 3.385 | CCC1(CC)CC(=O)N([CH]2c3cc(ccc3O[C]2(C)COC)C(=O)N[CH]4[CH](O)Cc5ccccc45)C(=N)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\1/NC(CC(=O)N1[C@H]2c3cc(ccc3O[C@@]2(C)COC)C(=O)N[C@@H]4c5ccccc5C[C@H]4O)(CC)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(CC(=O)N(C(=N)N1)C2c3cc(ccc3OC2(C)COC)C(=O)NC4c5ccccc5CC4O)CC |
