N38
Summary
| Name: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide |
| Synonyms: | 3-cyclohexyl-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alan inamide (bound form) |
| Formula: | C26 H41 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 539.685 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-3-cyclohexyl-2-[3-(4-methoxyphenoxy)propylsulfonylamino]-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc3ccc(OCCCS(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C26H41N3O7S/c1-35-22-8-10-23(11-9-22)36-14-5-15-37(33,34)29-24(16-19-6-3-2-4-7-19)26(32)28-21(18-30)17-20-12-13-27-25(20)31/h8-11,19-21,24,29-30H,2-7,12-18H2,1H3,(H,27,31)(H,28,32)/t20-,21-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | JSFDYEDTWWEPLF-HFMPRLQTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(OCCC[S](=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(OCCC[S](=O)(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)OCCCS(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)OCCCS(=O)(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)CO |
