J31
Summary
| Name: | N-{[(1S)-1-carboxy-5-{[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)benzoyl]amino}pentyl]carbamoyl}-L-glutamic acid |
| Formula: | C58 H97 N7 O24 S |
| Formal charge: | 0 |
| Formula weight: | 1308.488 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(1S)-1-carboxy-5-{[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)benzoyl]amino}pentyl]carbamoyl}-L-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-6-[[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phenyl]carbonylamino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)c3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C58H97N7O24S/c66-50(11-4-3-10-49-53-47(43-90-49)64-58(76)65-53)59-16-19-78-22-24-80-26-28-82-30-32-84-34-36-86-38-40-88-42-41-87-39-37-85-35-33-83-31-29-81-27-25-79-23-21-77-18-14-51(67)60-17-20-89-48-9-2-1-7-44(48)54(70)61-15-6-5-8-45(55(71)72)62-57(75)63-46(56(73)74)12-13-52(68)69/h1-2,7,9,45-47,49,53H,3-6,8,10-43H2,(H,59,66)(H,60,67)(H,61,70)(H,68,69)(H,71,72)(H,73,74)(H2,62,63,75)(H2,64,65,76)/t45-,46-,47-,49-,53-/m0/s1 |
| InChIKey | InChI | 1.03 | ULKCTSJOJRHWDD-HJXABITDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3 |
