3ZN
Summary
| Name: | (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate |
| Formula: | C28 H39 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 513.626 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate |
| OpenEye OEToolkits | 1.7.6 | [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)phenyl]carbonyl-propan-2-yl-amino]methyl]pyrrolidin-3-yl] N-(phenylmethyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)NCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C28H39N3O6/c1-20(2)31(27(32)22-11-12-24(35-4)25(15-22)36-14-8-13-34-3)19-23-17-29-18-26(23)37-28(33)30-16-21-9-6-5-7-10-21/h5-7,9-12,15,20,23,26,29H,8,13-14,16-19H2,1-4H3,(H,30,33)/t23-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | WGHJKYWWSVIRLL-JYFHCDHNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc3ccccc3)C(C)C |
| SMILES | CACTVS | 3.385 | COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2OC(=O)NCc3ccccc3)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)N(C[C@@H]1CNC[C@H]1OC(=O)NCc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)N(CC1CNCC1OC(=O)NCc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC |
