I5E
Summary
| Name: | 3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid |
| Formula: | C52 H63 N7 O9 |
| Formal charge: | 0 |
| Formula weight: | 930.098 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[4-[4-[[(1~{S},4~{S},17~{S})-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-trien-4-yl]methyl]phenyl]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)CCC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C52H63N7O9/c53-25-29-68-30-27-55-49(65)43-23-26-54-45(60)20-21-47(62)59-28-6-24-52(35-59,33-38-7-2-1-3-8-38)51(67)58-44(50(66)56-34-42-10-5-4-9-41(42)32-46(61)57-43)31-37-13-18-40(19-14-37)39-16-11-36(12-17-39)15-22-48(63)64/h1-5,7-14,16-19,43-44H,6,15,20-35,53H2,(H,54,60)(H,55,65)(H,56,66)(H,57,61)(H,58,67)(H,63,64)/t43-,44-,52-/m0/s1 |
| InChIKey | InChI | 1.03 | RBJUTCZBSRWOIA-UZDXTUGZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCOCCNC(=O)[C@@H]1CCNC(=O)CCC(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)c5ccc(CCC(O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1 |
| SMILES | CACTVS | 3.385 | NCCOCCNC(=O)[CH]1CCNC(=O)CCC(=O)[N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4ccc(cc4)c5ccc(CCC(O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)CCC(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](NC3=O)Cc5ccc(cc5)c6ccc(cc6)CCC(=O)O)C(=O)NCCOCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC23CCCN(C2)C(=O)CCC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)Cc5ccc(cc5)c6ccc(cc6)CCC(=O)O)C(=O)NCCOCCN |
