A1EMI
Summary
| Name: | ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]propanamide |
| Formula: | C64 H68 N10 O19 S4 |
| Formal charge: | 0 |
| Formula weight: | 1409.54 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C64H68N10O19S4/c1-89-45-15-23-49(24-16-45)96(85,86)73(41-61(67)77)57-29-27-55(51-7-3-5-9-53(51)57)71(39-59(65)75)94(81,82)47-19-11-43(12-20-47)69-63(79)31-33-91-35-37-93-38-36-92-34-32-64(80)70-44-13-21-48(22-14-44)95(83,84)72(40-60(66)76)56-28-30-58(54-10-6-4-8-52(54)56)74(42-62(68)78)97(87,88)50-25-17-46(90-2)18-26-50/h3-30H,31-42H2,1-2H3,(H2,65,75)(H2,66,76)(H2,67,77)(H2,68,78)(H,69,79)(H,70,80) |
| InChIKey | InChI | 1.06 | RAVYYVCSGTXJNG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCOCCOCCOCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCOCCOCCOCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC |
