K0K
Summary
| Name: | 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(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-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoic acid |
| Formula: | C35 H42 Cl N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 680.19 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(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-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H42ClN5O7/c1-3-24-10-9-22-14-18-38(30(22)33(47)39(24)20-29(43)44)32(46)28-12-11-25-13-16-35(34(48)41(25)28)15-6-17-40(35)31(45)27(37-21(2)42)19-23-7-4-5-8-26(23)36/h4-5,7-10,13,16,22,24-25,27-28,30H,3,6,11-12,14-15,17-20H2,1-2H3,(H,37,42)(H,43,44)/t22-,24+,25-,27-,28-,30-,35+/m0/s1 |
| InChIKey | InChI | 1.03 | VKBPCLAGXRQASF-TUFUIHJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(O)=O)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34 |
| SMILES | CACTVS | 3.385 | CC[CH]1C=C[CH]2CCN([CH]2C(=O)N1CC(O)=O)C(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(=O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=O)O)C(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C=CC2CCN(C2C(=O)N1CC(=O)O)C(=O)C3CCC4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=O)C)C=C4 |
