W0L
Summary
| Name: | (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C29 H33 Cl2 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 558.496 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-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-chlorophenyl)ethanoyl]-6,6-dimethyl-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-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(CC3CCNC3=O)CO)N(CC21)C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C29H33Cl2N3O4/c1-29(2)22-14-34(25(24(22)29)27(37)33-21(15-35)13-18-11-12-32-26(18)36)28(38)23(16-3-7-19(30)8-4-16)17-5-9-20(31)10-6-17/h3-10,18,21-25,35H,11-15H2,1-2H3,(H,32,36)(H,33,37)/t18-,21-,22-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | LQZGOZHGFUYGDK-WSHBUQBJSA-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]3CCNC3=O)C(=O)C(c4ccc(Cl)cc4)c5ccc(Cl)cc5 |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)C(c4ccc(Cl)cc4)c5ccc(Cl)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl)C(=O)NC(CC5CCNC5=O)CO)C |
