W0B
Summary
| Name: | diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| Formula: | C29 H35 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 505.605 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (diphenylmethyl) (1~{R},2~{S},5~{S})-6,6-dimethyl-2-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C |
| InChI | InChI | 1.06 | InChI=1S/C29H35N3O5/c1-29(2)22-16-32(24(23(22)29)27(35)31-21(17-33)15-20-13-14-30-26(20)34)28(36)37-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,13-17H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,22-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | CAVDSRURIWFJKC-HTUFRPJOSA-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)OC(c4ccccc4)c5ccccc5 |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)OC(c4ccccc4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O)NC(CC5CCNC5=O)CO)C |
