YF8
Summary
| Name: | N-[8-(4-{[(1R,3R,4S)-4-(4-chlorophenyl)-1-methyl-3-{[4-(4-{[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}cyclohexyl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| Formula: | C82 H104 Cl F3 N11 O11 S4 |
| Formal charge: | 0 |
| Formula weight: | 1640.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[8-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-2-[[8-[4-[[(1~{R})-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-8-oxidanylidene-octanoyl]amino]-3,3-dimethyl-butanoyl]-4-$l^{1}-oxidanyl-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1cc(ccc1NC(CSc1ccccc1)CCN1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1c1ccc(Cl)cc1)CN1CCN(CC1)C(=O)CCCCCCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scnc1C)C(C)(C)C)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C82H105ClF3N11O11S4/c1-56(58-18-20-60(21-19-58)75-57(2)87-55-110-75)88-78(102)71-48-66(98)52-97(71)79(103)76(80(3,4)5)90-73(99)16-12-7-8-13-17-74(100)96-42-38-94(39-43-96)54-81(6)34-32-69(59-22-26-63(83)27-23-59)62(50-81)51-93-36-40-95(41-37-93)65-28-24-61(25-29-65)77(101)91-112(106,107)68-30-31-70(72(49-68)111(104,105)82(84,85)86)89-64(33-35-92-44-46-108-47-45-92)53-109-67-14-10-9-11-15-67/h9-11,14-15,18-31,49,55-56,64,66,71,76,89,98H,7-8,12-13,16-17,32-48,50-54H2,1-6H3,(H,88,102)(H,90,99)(H,91,101)/t56-,64+,66+,71-,76+,81+/m0/s1 |
| InChIKey | InChI | 1.06 | KQEMZZJSHJCPSI-RYFXIQSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@@H]1C[C@@H]([O])CN1C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCN(CC2)C[C@]3(C)CCC(=C(CN4CCN(CC4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F)C3)c9ccc(Cl)cc9)C(C)(C)C)c%10ccc(cc%10)c%11scnc%11C |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH]1C[CH]([O])CN1C(=O)[CH](NC(=O)CCCCCCC(=O)N2CCN(CC2)C[C]3(C)CCC(=C(CN4CCN(CC4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F)C3)c9ccc(Cl)cc9)C(C)(C)C)c%10ccc(cc%10)c%11scnc%11C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCC(=O)N4CCN(CC4)C[C@@]5(CCC(=C(C5)CN6CCN(CC6)c7ccc(cc7)C(=O)NS(=O)(=O)c8ccc(c(c8)S(=O)(=O)C(F)(F)F)N[C@H](CCN9CCOCC9)CSc1ccccc1)c1ccc(cc1)Cl)C)[O] |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCC(=O)N4CCN(CC4)CC5(CCC(=C(C5)CN6CCN(CC6)c7ccc(cc7)C(=O)NS(=O)(=O)c8ccc(c(c8)S(=O)(=O)C(F)(F)F)NC(CCN9CCOCC9)CSc1ccccc1)c1ccc(cc1)Cl)C)[O] |
