8V2
Summary
| Name: | methyl (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylid ene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3, 7}]tridec-8-ene-13-carboxylate |
| Synonyms: | Ac-[2-Cl-F]-[ProM-2]-[ProM-12]-OMe |
| Formula: | C36 H42 Cl N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 692.201 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | methyl (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H42ClN5O7/c1-21(43)38-27(20-23-6-3-4-7-26(23)37)31(44)40-18-5-16-36(40)17-14-25-10-12-28(42(25)35(36)48)32(45)39-19-15-22-8-9-24-11-13-29(34(47)49-2)41(24)33(46)30(22)39/h3-4,6-9,14,17,22,24-25,27-30H,5,10-13,15-16,18-20H2,1-2H3,(H,38,43)/t22-,24-,25-,27-,28-,29+,30-,36+/m0/s1 |
| InChIKey | InChI | 1.03 | GZPHGKMETPUDJS-UIJLVBHGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H]1CC[C@@H]2C=C[C@H]3CCN([C@@H]3C(=O)N12)C(=O)[C@@H]4CC[C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)=O)C(=O)N45 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1CC[CH]2C=C[CH]3CCN([CH]3C(=O)N12)C(=O)[CH]4CC[CH]5C=C[C]6(CCCN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@@H]7C(=O)OC)C=C6 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)OC)C=C6 |
