1BL
Summary
| Name: | (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid |
| Formula: | C31 H42 F2 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 560.672 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-5-[[(2S,3R)-1-[3,5-bis(fluoranyl)phenyl]-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-oxidanyl-butan-2-yl]amino]-2-oxidanyl-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(O)CCC(=O)NC(C(O)CNC2(c1cccc(c1)C(C)(C)C)CCCCC2)Cc3cc(F)cc(F)c3 |
| InChI | InChI | 1.03 | InChI=1S/C31H42F2N2O5/c1-30(2,3)21-8-7-9-22(17-21)31(12-5-4-6-13-31)34-19-27(37)25(16-20-14-23(32)18-24(33)15-20)35-28(38)11-10-26(36)29(39)40/h7-9,14-15,17-18,25-27,34,36-37H,4-6,10-13,16,19H2,1-3H3,(H,35,38)(H,39,40)/t25-,26+,27+/m0/s1 |
| InChIKey | InChI | 1.03 | ZQBAKJWCBZPMKW-OYUWMTPXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CC[C@@H](O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[CH](O)[CH](Cc3cc(F)cc(F)c3)NC(=O)CC[CH](O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[C@H]([C@H](Cc3cc(cc(c3)F)F)NC(=O)CC[C@H](C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1cccc(c1)C2(CCCCC2)NCC(C(Cc3cc(cc(c3)F)F)NC(=O)CCC(C(=O)O)O)O |
