DUY
Summary
| Name: | (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid |
| Formula: | C29 H40 Br N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 606.548 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[4-(4-bromophenyl)-1-[(2~{S})-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonyl-piperidin-4-yl]carbonylamino]-2-cyclopentyl-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | CZJLHKGARYEGAY-GOTSBHOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N[C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[CH]1C(=O)N2CCC(CC2)(C(=O)N[CH](C3CCCC3)C(O)=O)c4ccc(Br)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](C4CCCC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)NC(C4CCCC4)C(=O)O |
