C220H260ClN13O33S5 — CID 172948880
6-[4-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-hexan-2-ylhydrazinyl]methyl]-3-methoxy-4-[(E)-3-[3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[2-[(E)-[1,3-benzothiazol-2-yl(4-isocyanobutyl)hydrazinylidene]methyl]-4-[2-[3-methoxy-4-[2-methoxy-1-[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]ethoxy]phenyl]ethyl]-5-propylphenoxy]hexane-1-thiol;N-but-3-enyl-N-[(E)-[6-[[3-chloro-4-[(4-propylphenyl)methoxy]phenoxy]methyl]-3-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-2,4-dimethylphenyl]methylideneamino]-1,3-benzothiazol-2-amine;hexyl 5-[1,3-benzothiazol-2-yl-[[5-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]-2-prop-2-enoyloxyphenyl]methylamino]amino]pentanoate (PubChem CID 172948880) has the molecular formula C220H260ClN13O33S5 and a molecular weight of 3810.35 g/mol. Its IUPAC name is 6-[4-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-hexan-2-ylhydrazinyl]methyl]-3-methoxy-4-[(E)-3-[3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[2-[(E)-[1,3-benzothiazol-2-yl(4-isocyanobutyl)hydrazinylidene]methyl]-4-[2-[3-methoxy-4-[2-methoxy-1-[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]ethoxy]phenyl]ethyl]-5-propylphenoxy]hexane-1-thiol;N-but-3-enyl-N-[(E)-[6-[[3-chloro-4-[(4-propylphenyl)methoxy]phenoxy]methyl]-3-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-2,4-dimethylphenyl]methylideneamino]-1,3-benzothiazol-2-amine;hexyl 5-[1,3-benzothiazol-2-yl-[[5-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]-2-prop-2-enoyloxyphenyl]methylamino]amino]pentanoate.
| Compound Name | 6-[4-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-hexan-2-ylhydrazinyl]methyl]-3-methoxy-4-[(E)-3-[3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[2-[(E)-[1,3-benzothiazol-2-yl(4-isocyanobutyl)hydrazinylidene]methyl]-4-[2-[3-methoxy-4-[2-methoxy-1-[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]ethoxy]phenyl]ethyl]-5-propylphenoxy]hexane-1-thiol;N-but-3-enyl-N-[(E)-[6-[[3-chloro-4-[(4-propylphenyl)methoxy]phenoxy]methyl]-3-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-2,4-dimethylphenyl]methylideneamino]-1,3-benzothiazol-2-amine;hexyl 5-[1,3-benzothiazol-2-yl-[[5-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]-2-prop-2-enoyloxyphenyl]methylamino]amino]pentanoate |
|---|---|
| PubChem CID | 172948880 |
| Molecular Formula | C220H260ClN13O33S5 |
| Molecular Weight | 3810.35 g/mol |
| Exact Mass | 3806.74 |
| IUPAC Name | 6-[4-[3-[2-[[2-(1,3-benzothiazol-2-yl)-2-hexan-2-ylhydrazinyl]methyl]-3-methoxy-4-[(E)-3-[3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[2-[(E)-[1,3-benzothiazol-2-yl(4-isocyanobutyl)hydrazinylidene]methyl]-4-[2-[3-methoxy-4-[2-methoxy-1-[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]ethoxy]phenyl]ethyl]-5-propylphenoxy]hexane-1-thiol;N-but-3-enyl-N-[(E)-[6-[[3-chloro-4-[(4-propylphenyl)methoxy]phenoxy]methyl]-3-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-2,4-dimethylphenyl]methylideneamino]-1,3-benzothiazol-2-amine;hexyl 5-[1,3-benzothiazol-2-yl-[[5-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]-2-prop-2-enoyloxyphenyl]methylamino]amino]pentanoate |
| SMILES | C=CC(=O)OCCCOc1ccc2cc(COc3ccc(/C=C/C(=O)Oc4ccc(OC(=O)CCc5ccc(OCCCCCCOC(=O)C(=C)C)cc5)c(CNN(c5nc6ccccc6s5)C(C)CCCC)c4OC)cc3OC)ccc2c1.C=CC(=O)Oc1ccc(OCc2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)cc1CNN(CCCCC(=O)OCCCCCC)c1nc2ccccc2s1.C=CCCN(/N=C/c1c(COc2ccc(OCc3ccc(CCC)cc3)c(Cl)c2)cc(C)c(OCCCCCCOCC2(CC)COC2)c1C)c1nc2ccccc2s1.[C-]#[N+]CCCCN(/N=C/c1cc(CCc2ccc(OC(COC)c3ccc4cc(OCCCOC5CO5)ccc4c3)c(OC)c2)c(CCC)cc1OCCCCCCS)c1nc2ccccc2s1 |
| InChI | InChI=1S/C67H75N3O13S.C55H66N4O7S2.C49H60ClN3O5S.C49H59N3O8S/c1-8-10-18-47(5)70(67-69-56-19-13-14-20-61(56)84-67)68-44-55-57(82-63(72)35-25-48-22-29-53(30-23-48)77-37-15-11-12-16-38-80-66(74)46(3)4)33-34-59(65(55)76-7)83-64(73)36-26-49-24-32-58(60(42-49)75-6)81-45-50-21-27-52-43-54(31-28-51(52)41-50)78-39-17-40-79-62(71)9-2;1-5-15-41-36-50(63-28-12-6-7-13-31-67)46(37-57-59(27-11-10-26-56-2)55-58-48-16-8-9-17-53(48)68-55)34-42(41)20-18-40-19-25-49(51(32-40)61-4)66-52(38-60-3)45-22-21-44-35-47(24-23-43(44)33-45)62-29-14-30-64-54-39-65-54;1-6-9-25-53(48-52-44-17-12-13-18-46(44)59-48)51-30-42-37(5)47(56-27-15-11-10-14-26-54-33-49(8-3)34-55-35-49)36(4)28-40(42)32-57-41-23-24-45(43(50)29-41)58-31-39-21-19-38(16-7-2)20-22-39;1-3-5-6-11-26-57-48(54)15-9-10-24-52(49-51-42-13-7-8-14-46(42)61-49)50-32-39-31-41(21-23-43(39)60-47(53)4-2)58-34-35-16-18-38-30-40(20-19-37(38)28-35)56-27-12-25-55-33-36-17-22-44-45(29-36)59-44/h9,13-14,19-24,26-34,36,41-43,47,68H,2-3,8,10-12,15-18,25,35,37-40,44-45H2,1,4-7H3;8-9,16-17,19,21-25,32-37,52,54,67H,5-7,10-15,18,20,26-31,38-39H2,1,3-4H3;6,12-13,17-24,28-30H,1,7-11,14-16,25-27,31-35H2,2-5H3;4,7-8,13-14,16,18-21,23,28,30-31,36,44-45,50H,2-3,5-6,9-12,15,17,22,24-27,29,32-34H2,1H3/b36-26+;57-37+;51-30+; |
| InChIKey | GCDYCCLQMQVFDX-CCANRCNZSA-N |
| XLogP | 49.12 |
| TPSA | 475.89 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 117 |
| Heavy Atoms | 272 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3810.35 |
| LogP ≤ 5 | 49.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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