A1AAK
Summary
| Name: | muvalaplin |
| Synonyms: | (2S,2'S,2''S)-3,3',3''-[azaniumyltris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate} |
| Formula: | C42 H54 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 710.901 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,2'S,2''S)-3,3',3''-[nitrilotris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-3-yl]propanoic acid} |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-[3-[[bis[[3-[(2~{S})-3-oxidanyl-3-oxidanylidene-2-[(3~{R})-pyrrolidin-3-yl]propyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3~{R})-pyrrolidin-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Cc1cccc(c1)CN(Cc1cccc(CC(C(=O)O)C2CCNC2)c1)Cc1cc(CC(C2CCNC2)C(=O)O)ccc1)C1CCNC1 |
| InChI | InChI | 1.06 | InChI=1S/C42H54N4O6/c47-40(48)37(34-10-13-43-22-34)19-28-4-1-7-31(16-28)25-46(26-32-8-2-5-29(17-32)20-38(41(49)50)35-11-14-44-23-35)27-33-9-3-6-30(18-33)21-39(42(51)52)36-12-15-45-24-36/h1-9,16-18,34-39,43-45H,10-15,19-27H2,(H,47,48)(H,49,50)(H,51,52)/t34-,35-,36-,37-,38-,39-/m0/s1 |
| InChIKey | InChI | 1.06 | BRLGERLDHZRETI-BGBFCPIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@@H]([C@H]3CCNC3)C(O)=O)c2)Cc4cccc(C[C@@H]([C@H]5CCNC5)C(O)=O)c4)c1)[C@H]6CCNC6 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1cccc(CN(Cc2cccc(C[CH]([CH]3CCNC3)C(O)=O)c2)Cc4cccc(C[CH]([CH]5CCNC5)C(O)=O)c4)c1)[CH]6CCNC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)CN(Cc2cccc(c2)C[C@@H]([C@H]3CCNC3)C(=O)O)Cc4cccc(c4)C[C@@H]([C@H]5CCNC5)C(=O)O)C[C@@H]([C@H]6CCNC6)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)CN(Cc2cccc(c2)CC(C3CCNC3)C(=O)O)Cc4cccc(c4)CC(C5CCNC5)C(=O)O)CC(C6CCNC6)C(=O)O |
