A1JT7
Summary
| Name: | ~{N}-[(3~{R},6~{R},7~{R},13~{Z})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),13,16(20),17-tetraen-3-yl]-3-phenyl-propanamide |
| Formula: | C32 H40 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 560.684 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{R},6~{R},7~{R},13~{Z})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),13,16(20),17-tetraen-3-yl]-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H40N4O5/c37-28(15-14-22-9-5-3-6-10-22)35-27-20-24-13-8-12-23(19-24)11-4-1-2-7-17-33-32(41)29(38)26(36-31(27)40)21-25-16-18-34-30(25)39/h1,3-6,8-10,12-13,19,25-27,29,38H,2,7,11,14-18,20-21H2,(H,33,41)(H,34,39)(H,35,37)(H,36,40)/b4-1-/t25-,26+,27+,29+/m0/s1 |
| InChIKey | InChI | 1.06 | ZXPXYVKBPYWZRC-NNTPMLDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H](Cc3cccc(C\C=C/CCCNC1=O)c3)NC(=O)CCc4ccccc4 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](C[CH]2CCNC2=O)NC(=O)[CH](Cc3cccc(CC=CCCCNC1=O)c3)NC(=O)CCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCC(=O)N[C@@H]2Cc3cccc(c3)C/C=C\CCCNC(=O)[C@@H]([C@H](NC2=O)C[C@@H]4CCNC4=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCC(=O)NC2Cc3cccc(c3)CC=CCCCNC(=O)C(C(NC2=O)CC4CCNC4=O)O |
