RX5
Summary
| Name: | methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate |
| Synonyms: | VTP-27999 |
| Formula: | C26 H41 Cl N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 525.081 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate |
| OpenEye OEToolkits | 1.7.6 | methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NCC(NC)CC2CCCOC2)C3 |
| InChI | InChI | 1.03 | InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | NXWASIVXQMMPLM-ZXMXYHOLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C[C@H]3CCCOC3 |
| SMILES | CACTVS | 3.370 | CN[CH](CNC(=O)N1CCC[CH](C1)[CH](OCCNC(=O)OC)c2cccc(Cl)c2)C[CH]3CCCOC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](c3cccc(c3)Cl)OCCNC(=O)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(c3cccc(c3)Cl)OCCNC(=O)OC |
