I56
Summary
| Name: | 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid |
| Formula: | C51 H59 N7 O9 |
| Formal charge: | 0 |
| Formula weight: | 914.056 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[4-[[(1~{S},4~{S},17~{S},22~{E})-17-[2-(2-azanylethoxy)ethylcarbamoyl]-2,5,15,21,24-pentakis(oxidanylidene)-1-(phenylmethyl)-3,6,16,20,25-pentazatricyclo[23.3.1.0^{8,13}]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-3-methyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(c(C)c1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C51H59N7O9/c1-34-28-39(49(64)65)16-17-41(34)37-14-12-35(13-15-37)29-43-48(63)55-32-40-11-6-5-10-38(40)30-45(60)56-42(47(62)54-24-27-67-26-22-52)20-23-53-44(59)18-19-46(61)58-25-7-21-51(33-58,50(66)57-43)31-36-8-3-2-4-9-36/h2-6,8-19,28,42-43H,7,20-27,29-33,52H2,1H3,(H,53,59)(H,54,62)(H,55,63)(H,56,60)(H,57,66)(H,64,65)/b19-18+/t42-,43-,51-/m0/s1 |
| InChIKey | InChI | 1.03 | FBBIPPXVNOOIKI-VIWVIYCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(ccc1c2ccc(C[C@@H]3NC(=O)[C@@]4(CCC[N@](C4)C(=O)/C=C/C(=O)NCC[C@H](NC(=O)Cc5ccccc5CNC3=O)C(=O)NCCOCCN)Cc6ccccc6)cc2)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc(ccc1c2ccc(C[CH]3NC(=O)[C]4(CCC[N](C4)C(=O)C=CC(=O)NCC[CH](NC(=O)Cc5ccccc5CNC3=O)C(=O)NCCOCCN)Cc6ccccc6)cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1c2ccc(cc2)C[C@H]3C(=O)NCc4ccccc4CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N5CCC[C@](C5)(C(=O)N3)Cc6ccccc6)C(=O)NCCOCCN)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1c2ccc(cc2)CC3C(=O)NCc4ccccc4CC(=O)NC(CCNC(=O)C=CC(=O)N5CCCC(C5)(C(=O)N3)Cc6ccccc6)C(=O)NCCOCCN)C(=O)O |
