A1AJB
Summary
| Name: | (1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide |
| Formula: | C43 H58 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 711.951 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide |
| OpenEye OEToolkits | 2.0.7 | 5-[3-[[(2~{R})-3-cyclohexyl-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-5-[[4-(4-phenylbutyl)piperazin-1-yl]methyl]phenyl]-~{N},~{N}-diethyl-2-fluoranyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCN(CC)C(=O)c1cc(ccc1F)c1cc(cc(c1)C(=O)NC(CC1CCCCC1)C(=O)NC)CN1CCN(CCCCc2ccccc2)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C43H58FN5O3/c1-4-49(5-2)43(52)38-30-35(19-20-39(38)44)36-26-34(31-48-24-22-47(23-25-48)21-13-12-16-32-14-8-6-9-15-32)27-37(29-36)41(50)46-40(42(51)45-3)28-33-17-10-7-11-18-33/h6,8-9,14-15,19-20,26-27,29-30,33,40H,4-5,7,10-13,16-18,21-25,28,31H2,1-3H3,(H,45,51)(H,46,50) |
| InChIKey | InChI | 1.06 | FKAGLAAYWOYHPB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)C(=O)c1cc(ccc1F)c2cc(CN3CCN(CCCCc4ccccc4)CC3)cc(c2)C(=O)N[C@H](CC5CCCCC5)C(=O)NC |
| SMILES | CACTVS | 3.385 | CCN(CC)C(=O)c1cc(ccc1F)c2cc(CN3CCN(CCCCc4ccccc4)CC3)cc(c2)C(=O)N[CH](CC5CCCCC5)C(=O)NC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)c1cc(ccc1F)c2cc(cc(c2)C(=O)N[C@H](CC3CCCCC3)C(=O)NC)CN4CCN(CC4)CCCCc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)c1cc(ccc1F)c2cc(cc(c2)C(=O)NC(CC3CCCCC3)C(=O)NC)CN4CCN(CC4)CCCCc5ccccc5 |
