C147H159F16N23O20S4 — CID 158740728
5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-4-(1,1-difluoroethyl)phenyl]methanamine;N'-[3-[4-[4-[3-(3-aminopropyl)-5-(1,1-difluoroethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[3-(3-aminopropyl)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide (PubChem CID 158740728) has the molecular formula C147H159F16N23O20S4 and a molecular weight of 3000.27 g/mol. Its IUPAC name is 5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-4-(1,1-difluoroethyl)phenyl]methanamine;N'-[3-[4-[4-[3-(3-aminopropyl)-5-(1,1-difluoroethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[3-(3-aminopropyl)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide.
| Compound Name | 5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-4-(1,1-difluoroethyl)phenyl]methanamine;N'-[3-[4-[4-[3-(3-aminopropyl)-5-(1,1-difluoroethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[3-(3-aminopropyl)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide |
|---|---|
| PubChem CID | 158740728 |
| Molecular Formula | C147H159F16N23O20S4 |
| Molecular Weight | 3000.27 g/mol |
| Exact Mass | 2998.08 |
| IUPAC Name | 5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-4-(1,1-difluoroethyl)phenyl]methanamine;N'-[3-[4-[4-[3-(3-aminopropyl)-5-(1,1-difluoroethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[3-(3-aminopropyl)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide |
| SMILES | C/C(N)=N\CCCCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(NC(=O)CCCCN=C(N)N)cc4)cc3)cc2)cc1.CC(F)(F)c1cc(CCCN)cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cc(NCCN)cc(C(F)(F)F)c4)cc3)cc2)c1.CC(F)(F)c1ccc(CN)cc1Oc1ccc(S(=O)(=O)c2ccc(Oc3cc(CN)ccc3C(F)(F)F)cc2)cc1.NC(N)=NCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCN=C(N)N)cc2)cc1.NCCCc1cc(Oc2ccc(Oc3cc(NCCN)cc(C(F)(F)F)c3)cc2)cc(C(F)(F)F)c1 |
| InChI | InChI=1S/C37H43N7O6S.C32H32F5N3O4S.C29H25F5N2O4S.C25H25F6N3O2.C24H34N8O4S/c1-26(38)41-24-4-2-6-35(45)43-27-8-12-29(13-9-27)49-31-16-20-33(21-17-31)51(47,48)34-22-18-32(19-23-34)50-30-14-10-28(11-15-30)44-36(46)7-3-5-25-42-37(39)40;1-31(33,34)22-15-21(3-2-12-38)16-27(18-22)43-25-4-8-29(9-5-25)45(41,42)30-10-6-26(7-11-30)44-28-19-23(32(35,36)37)17-24(20-28)40-14-13-39;1-28(30,31)24-12-2-18(16-35)14-26(24)39-20-4-8-22(9-5-20)41(37,38)23-10-6-21(7-11-23)40-27-15-19(17-36)3-13-25(27)29(32,33)34;26-24(27,28)17-10-16(2-1-7-32)11-22(13-17)35-20-3-5-21(6-4-20)36-23-14-18(25(29,30)31)12-19(15-23)34-9-8-33;25-23(26)29-15-3-1-5-21(33)31-17-7-11-19(12-8-17)37(35,36)20-13-9-18(10-14-20)32-22(34)6-2-4-16-30-24(27)28/h8-23H,2-7,24-25H2,1H3,(H2,38,41)(H,43,45)(H,44,46)(H4,39,40,42);4-11,15-20,40H,2-3,12-14,38-39H2,1H3;2-15H,16-17,35-36H2,1H3;3-6,10-15,34H,1-2,7-9,32-33H2;7-14H,1-6,15-16H2,(H,31,33)(H,32,34)(H4,25,26,29)(H4,27,28,30) |
| InChIKey | IMGKYYFCBKJPNH-UHFFFAOYSA-N |
| XLogP | 28.47 |
| TPSA | 738.56 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 210 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3000.27 |
| LogP ≤ 5 | 28.47 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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