A1AAM
Summary
| Name: | (2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate} |
| Synonyms: | LY3441732 |
| Formula: | C27 H34 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 494.583 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-3-yl]propanoic acid} |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-[3-[[3-[(2~{S})-3-oxidanyl-3-oxidanylidene-2-[(3~{R})-pyrrolidin-3-yl]propyl]phenyl]carbamoylamino]phenyl]-2-[(3~{R})-pyrrolidin-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Cc1cc(ccc1)NC(=O)Nc1cc(CC(C2CCNC2)C(=O)O)ccc1)C1CCNC1 |
| InChI | InChI | 1.06 | InChI=1S/C27H34N4O5/c32-25(33)23(19-7-9-28-15-19)13-17-3-1-5-21(11-17)30-27(36)31-22-6-2-4-18(12-22)14-24(26(34)35)20-8-10-29-16-20/h1-6,11-12,19-20,23-24,28-29H,7-10,13-16H2,(H,32,33)(H,34,35)(H2,30,31,36)/t19-,20-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | HICCAHJBPZUBFA-TZYAJKAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](Cc1cccc(NC(=O)Nc2cccc(C[C@@H]([C@H]3CCNC3)C(O)=O)c2)c1)[C@H]4CCNC4 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1cccc(NC(=O)Nc2cccc(C[CH]([CH]3CCNC3)C(O)=O)c2)c1)[CH]4CCNC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)Nc2cccc(c2)C[C@@H]([C@H]3CCNC3)C(=O)O)C[C@@H]([C@H]4CCNC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)Nc2cccc(c2)CC(C3CCNC3)C(=O)O)CC(C4CCNC4)C(=O)O |
