90D
Summary
Name: | methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate |
Formula: | C30 H42 F N3 O4 |
Formal charge: | 0 |
Formula weight: | 527.671 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate |
OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(4~{S})-4-[2-(3-ethylphenyl)-3-fluoranyl-phenyl]-4-[(3~{R})-1-[4-(methylamino)butanoyl]piperidin-3-yl]-4-oxidanyl-butyl]carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CCc3cccc(c1c(cccc1F)C(CCCNC(=O)OC)(O)C2CCCN(C2)C(=O)CCCNC)c3 |
InChI | InChI | 1.03 | InChI=1S/C30H42FN3O4/c1-4-22-10-5-11-23(20-22)28-25(13-6-14-26(28)31)30(37,16-9-18-33-29(36)38-3)24-12-8-19-34(21-24)27(35)15-7-17-32-2/h5-6,10-11,13-14,20,24,32,37H,4,7-9,12,15-19,21H2,1-3H3,(H,33,36)/t24-,30+/m1/s1 |
InChIKey | InChI | 1.03 | ZTHQDSYJEPZECE-HLADLETHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CCCNC |
SMILES | CACTVS | 3.385 | CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)CCCNC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C3)C(=O)CCCNC)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O)CCCNC)O |