YBI

~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide

Created:2023-11-28
Last modified:  2025-03-26

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Chemical Details

Formal Charge0
Atom Count122
Chiral Atom Count1
Bond Count131
Aromatic Bond Count36
2D diagram of YBI
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Chemical Component Summary

Name~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide
FormulaC50 H56 Cl N11 O3 S
Molecular Weight926.57
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)N4CCN(CCCOc5ccc6nc([nH]c6c5)[CH]7CC[CH](CC7)NC(=O)CNCc8[nH]c9ccccc9c8)CC4)N=C(c%10ccc(Cl)cc%10)c2c1C
SMILESOpenEye OEToolkits2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)N4CCN(CC4)CCCOc5ccc6c(c5)[nH]c(n6)C7CCC(CC7)NC(=O)CNCc8cc9ccccc9[nH]8)c1ccc(cc1)Cl)C
Canonical SMILESCACTVS3.385 Cc1sc2n3c(C)nnc3[C@H](CC(=O)N4CCN(CCCOc5ccc6nc([nH]c6c5)[C@H]7CC[C@H](CC7)NC(=O)CNCc8[nH]c9ccccc9c8)CC4)N=C(c%10ccc(Cl)cc%10)c2c1C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N4CCN(CC4)CCCOc5ccc6c(c5)[nH]c(n6)C7CCC(CC7)NC(=O)CNCc8cc9ccccc9[nH]8)c1ccc(cc1)Cl)C
InChIInChI1.06 InChI=1S/C50H56ClN11O3S/c1-30-31(2)66-50-46(30)47(33-9-13-36(51)14-10-33)55-43(49-59-58-32(3)62(49)50)27-45(64)61-22-20-60(21-23-61)19-6-24-65-39-17-18-41-42(26-39)57-48(56-41)34-11-15-37(16-12-34)54-44(63)29-52-28-38-25-35-7-4-5-8-40(35)53-38/h4-5,7-10,13-14,17-18,25-26,34,37,43,52-53H,6,11-12,15-16,19-24,27-29H2,1-3H3,(H,54,63)(H,56,57)/t34-,37+,43-/m0/s1
InChIKeyInChI1.06 WIURLZYDRMMHFO-BPKRYYIFSA-N