W0W
Summary
| Name: | (1R,2S,5S)-3-[bis(4-chlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C29 H31 Cl2 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 588.479 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5S)-3-[bis(4-chlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-3-[2,2-bis(4-chloranylphenoxy)ethanoyl]-6,6-dimethyl-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(C)C2C(C(=O)NC(CC3CC=NC3=O)CO)N(CC21)C(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C29H31Cl2N3O6/c1-29(2)22-14-34(24(23(22)29)26(37)33-19(15-35)13-16-11-12-32-25(16)36)27(38)28(39-20-7-3-17(30)4-8-20)40-21-9-5-18(31)6-10-21/h3-10,12,16,19,22-24,28,35H,11,13-15H2,1-2H3,(H,33,37)/t16-,19-,22-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | OLPUPELRRWFWGR-MUTMVCIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CC=NC3=O)C(=O)C(Oc4ccc(Cl)cc4)Oc5ccc(Cl)cc5 |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CC=NC3=O)C(=O)C(Oc4ccc(Cl)cc4)Oc5ccc(Cl)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)C(Oc3ccc(cc3)Cl)Oc4ccc(cc4)Cl)C(=O)N[C@@H](C[C@@H]5CC=NC5=O)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(Oc3ccc(cc3)Cl)Oc4ccc(cc4)Cl)C(=O)NC(CC5CC=NC5=O)CO)C |
