J37
Summary
| Name: | N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-L-glutamic acid |
| Formula: | C57 H95 Br N6 O22 S |
| Formal charge: | 0 |
| Formula weight: | 1328.36 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[(4-bromophenyl)methyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(Cc3ccc(Br)cc3)CCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C57H95BrN6O22S/c58-45-11-9-44(10-12-45)42-64(17-5-4-6-46(54(69)70)60-56(73)61-47(55(71)72)13-14-52(67)68)51(66)15-18-75-20-22-77-24-26-79-28-30-81-32-34-83-36-38-85-40-41-86-39-37-84-35-33-82-31-29-80-27-25-78-23-21-76-19-16-59-50(65)8-3-1-2-7-49-53-48(43-87-49)62-57(74)63-53/h9-12,46-49,53H,1-8,13-43H2,(H,59,65)(H,67,68)(H,69,70)(H,71,72)(H2,60,61,73)(H2,62,63,74)/t46-,47-,48-,49-,53-/m0/s1 |
| InChIKey | InChI | 1.03 | BWJXSXULCISGDF-CRIRDAMVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[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](CCCCN(Cc1ccc(Br)cc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CN(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Br |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CN(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC2C3C(CS2)NC(=O)N3)Br |
