2IF
Summary
| Name: | ~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide |
| Formula: | C52 H58 Br4 N8 O14 S2 |
| Formal charge: | 0 |
| Formula weight: | 1402.808 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C52H58Br4N8O14S2/c53-37-24-33(25-38(54)29-37)31-77-41-12-16-43(17-13-41)79(73,74)63-45(51(69)61-71)8-2-20-57-47(65)10-4-22-59-49(67)35-6-1-7-36(28-35)50(68)60-23-5-11-48(66)58-21-3-9-46(52(70)62-72)64-80(75,76)44-18-14-42(15-19-44)78-32-34-26-39(55)30-40(56)27-34/h1,6-7,12-19,24-30,45-46,63-64,71-72H,2-5,8-11,20-23,31-32H2,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t45-,46-/m1/s1 |
| InChIKey | InChI | 1.03 | JQLHAXGMYALIFJ-AWSIMMLFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | ONC(=O)[C@@H](CCCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[C@@H](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc(Br)c5)cc4 |
| SMILES | CACTVS | 3.385 | ONC(=O)[CH](CCCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[CH](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc(Br)c5)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)NCCCC(=O)NCCC[C@H](C(=O)NO)NS(=O)(=O)c2ccc(cc2)OCc3cc(cc(c3)Br)Br)C(=O)NCCCC(=O)NCCC[C@H](C(=O)NO)NS(=O)(=O)c4ccc(cc4)OCc5cc(cc(c5)Br)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)NCCCC(=O)NCCCC(C(=O)NO)NS(=O)(=O)c2ccc(cc2)OCc3cc(cc(c3)Br)Br)C(=O)NCCCC(=O)NCCCC(C(=O)NO)NS(=O)(=O)c4ccc(cc4)OCc5cc(cc(c5)Br)Br |
