0Y3
Summary
| Name: | N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide |
| Formula: | C54 H66 N8 O14 S2 |
| Formal charge: | 0 |
| Formula weight: | 1115.277 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.7.6 | N1,N3-bis[4-[[(3R)-4-(oxidanylamino)-4-oxidanylidene-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N(OC(C)C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48-/m1/s1 |
| InChIKey | InChI | 1.03 | QTGQZAQZBAEHLR-URZIEALYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5 |
| SMILES | CACTVS | 3.370 | CC(C)ON([CH](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[CH](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)ON(C(CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5 |
