I4F
Summary
| Name: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-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-benzopentaazacyclotetracosine-19-carboxamide |
| Formula: | C41 H51 N7 O8 |
| Formal charge: | 0 |
| Formula weight: | 769.886 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-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-benzopentaazacyclotetracosine-19-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{S},4~{S},17~{S},22~{E})-~{N}-[2-(2-azanylethoxy)ethyl]-4-(furan-2-ylmethyl)-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-tetraene-17-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(Cc3ccccc3)(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1 |
| InChI | InChI | 1.03 | InChI=1S/C41H51N7O8/c42-17-22-55-23-19-44-38(52)33-15-18-43-35(49)13-14-37(51)48-20-7-16-41(28-48,26-29-8-2-1-3-9-29)40(54)47-34(25-32-12-6-21-56-32)39(53)45-27-31-11-5-4-10-30(31)24-36(50)46-33/h1-6,8-14,21,33-34H,7,15-20,22-28,42H2,(H,43,49)(H,44,52)(H,45,53)(H,46,50)(H,47,54)/b14-13+/t33-,34-,41-/m0/s1 |
| InChIKey | InChI | 1.03 | QZFQHBLXTBTKQV-YEFDEOQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4occc4)C(=O)NCc5ccccc5CC(=O)N1 |
| SMILES | CACTVS | 3.385 | NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4occc4)C(=O)NCc5ccccc5CC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/C=C/C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](NC3=O)Cc5ccco5)C(=O)NCCOCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC23CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)Cc5ccco5)C(=O)NCCOCCN |
