YFH
Summary
| Name: | N-({4-[2-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4S)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| Formula: | C83 H105 Cl F3 N13 O11 S4 |
| Formal charge: | 0 |
| Formula weight: | 1681.511 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({4-[2-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4S)-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~{S})-1-[(2~{S})-2-[2-[4-[2-[4-[[(1~{R})-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2~{R})-4-[(1~{R},4~{R})-2-oxa-5-azabicyclo[2.2.1]heptan-5-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]-2-oxidanylidene-ethyl]piperazin-1-yl]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1cc(ccc1NC(CSc1ccccc1)CCN1CC2CC1CO2)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1c1ccc(Cl)cc1)CN1CCN(CC1)C(=O)CN1CCN(CC1)CC(=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/C83H105ClF3N13O11S4/c1-55(57-12-14-59(15-13-57)76-56(2)88-54-113-76)89-79(105)72-43-66(101)47-100(72)80(106)77(81(3,4)5)91-74(102)49-94-30-32-95(33-31-94)50-75(103)98-40-36-96(37-41-98)53-82(6)28-26-70(58-16-20-62(84)21-17-58)61(45-82)46-93-34-38-97(39-35-93)64-22-18-60(19-23-64)78(104)92-115(109,110)69-24-25-71(73(44-69)114(107,108)83(85,86)87)90-63(52-112-68-10-8-7-9-11-68)27-29-99-48-67-42-65(99)51-111-67/h7-25,44,54-55,63,65-67,72,77,90,101H,26-43,45-53H2,1-6H3,(H,89,105)(H,91,102)(H,92,104)/t55-,63+,65+,66-,67+,72-,77+,82+/m0/s1 |
| InChIKey | InChI | 1.06 | BSXCOLDAQWGIQN-DTQJYWAGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CN2CCN(CC2)CC(=O)N3CCN(CC3)C[C@]4(C)CCC(=C(CN5CCN(CC5)c6ccc(cc6)C(=O)N[S](=O)(=O)c7ccc(N[C@H](CCN8C[C@H]9C[C@@H]8CO9)CSc%10ccccc%10)c(c7)[S](=O)(=O)C(F)(F)F)C4)c%11ccc(Cl)cc%11)C(C)(C)C)c%12ccc(cc%12)c%13scnc%13C |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)CN2CCN(CC2)CC(=O)N3CCN(CC3)C[C]4(C)CCC(=C(CN5CCN(CC5)c6ccc(cc6)C(=O)N[S](=O)(=O)c7ccc(N[CH](CCN8C[CH]9C[CH]8CO9)CSc%10ccccc%10)c(c7)[S](=O)(=O)C(F)(F)F)C4)c%11ccc(Cl)cc%11)C(C)(C)C)c%12ccc(cc%12)c%13scnc%13C |
| 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)CN4CCN(CC4)CC(=O)N5CCN(CC5)C[C@@]6(CCC(=C(C6)CN7CCN(CC7)c8ccc(cc8)C(=O)NS(=O)(=O)c9ccc(c(c9)S(=O)(=O)C(F)(F)F)N[C@H](CCN1C[C@H]2C[C@@H]1CO2)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)CN4CCN(CC4)CC(=O)N5CCN(CC5)CC6(CCC(=C(C6)CN7CCN(CC7)c8ccc(cc8)C(=O)NS(=O)(=O)c9ccc(c(c9)S(=O)(=O)C(F)(F)F)NC(CCN1CC2CC1CO2)CSc1ccccc1)c1ccc(cc1)Cl)C)O |
