M90
Summary
| Name: | (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate |
| Formula: | C34 H49 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 655.848 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate |
| OpenEye OEToolkits | 1.7.0 | [(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxy-butan-2-yl]amino]-3-methylsulfanyl-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl] 4-azanylpiperidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC1CCCCC1)C(O)COc2ccncc2)C(NC(=O)C(OC(=O)N3CCC(N)CC3)Cc4ccccc4)CSC |
| SMILES_CANONICAL | CACTVS | 3.370 | CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)COc4ccncc4 |
| SMILES | CACTVS | 3.370 | CSC[CH](NC(=O)[CH](Cc1ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCCC3)[CH](O)COc4ccncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](COc2ccncc2)O)NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CSCC(C(=O)NC(CC1CCCCC1)C(COc2ccncc2)O)NC(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N |
| InChI | InChI | 1.03 | InChI=1S/C34H49N5O6S/c1-46-23-29(32(41)37-28(20-24-8-4-2-5-9-24)30(40)22-44-27-12-16-36-17-13-27)38-33(42)31(21-25-10-6-3-7-11-25)45-34(43)39-18-14-26(35)15-19-39/h3,6-7,10-13,16-17,24,26,28-31,40H,2,4-5,8-9,14-15,18-23,35H2,1H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | KLENYDNRGAWIAG-ORYMTKCHSA-N |
