bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide

C219H246Cl4N38O23S8 — CID 161433863

About bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide

bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide (PubChem CID 161433863) has the molecular formula C219H246Cl4N38O23S8 and a molecular weight of 4176.97 g/mol. Its IUPAC name is bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide.

Molecular Properties

• Compound Name: bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide
• PubChem CID: 161433863
• Molecular Formula: C219H246Cl4N38O23S8
• Molecular Weight: 4176.97 g/mol
• Exact Mass: 4171.58
• IUPAC Name: bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide
• SMILES: C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)COc1ccc(OC2CC(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)C2)nc1)C(C)(C)C.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cc3cc(OCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)ccc3o2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)CCc2ccc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)nc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)CCc2ccc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/2C55H63ClN10O5S2.C55H59ClN8O7S2.C54H61ClN10O6S2/c2*1-29-22-43(52(69)59-31(3)36-12-14-38(15-13-36)49-32(4)58-28-72-49)65(27-29)53(70)50(55(7,8)9)62-44(67)20-10-35-11-21-46(57-26-35)71-41-23-40(24-41)60-45(68)25-42-51-64-63-34(6)66(51)54-47(30(2)33(5)73-54)48(61-42)37-16-18-39(56)19-17-37;1-29-20-23-72-48(29)36-12-10-34(11-13-36)31(3)58-51(67)42-26-39(65)28-63(42)53(69)49(55(6,7)8)60-52(68)44-25-37-24-40(18-19-43(37)71-44)70-22-9-21-57-45(66)27-41-50-62-61-33(5)64(50)54-46(30(2)32(4)73-54)47(59-41)35-14-16-38(56)17-15-35;1-28-32(5)73-53-47(28)48(35-14-16-37(55)17-15-35)60-42(51-63-62-33(6)65(51)53)23-44(67)59-38-20-41(21-38)71-46-19-18-40(24-56-46)70-26-45(68)61-50(54(7,8)9)52(69)64-25-39(66)22-43(64)30(3)58-29(2)34-10-12-36(13-11-34)49-31(4)57-27-72-49/h2*11-19,21,26,28-29,31,40-43,50H,10,20,22-25,27H2,1-9H3,(H,59,69)(H,60,68)(H,62,67);10-20,23-25,31,39,41-42,49,65H,9,21-22,26-28H2,1-8H3,(H,57,66)(H,58,67)(H,60,68);10-19,24,27,29,38-39,41-43,50,58,66H,3,20-23,25-26H2,1-2,4-9H3,(H,59,67)(H,61,68)/t2*29-,31+,40?,41?,42+,43+,50-;31-,39+,41-,42-,49+;29-,38?,39-,41?,42-,43+,50+/m1100/s1
• InChIKey: VYJNITILZCJYBH-MQCSRKPTSA-N
• XLogP: 36.66
• TPSA: 762.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 54
• Rotatable Bonds: 61
• Heavy Atoms: 292
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4176.97
LogP ≤ 5	36.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide?

The IUPAC name of bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide (CID 161433863) is bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide.

What is the SMILES notation for bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide?

The canonical SMILES for bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide is C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)COc1ccc(OC2CC(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)C2)nc1)C(C)(C)C.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cc3cc(OCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)ccc3o2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)CCc2ccc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)nc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)CCc2ccc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)nc2)C(C)(C)C)cc1.

What is the InChIKey of bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide?

The InChIKey is VYJNITILZCJYBH-MQCSRKPTSA-N. The full InChI is InChI=1S/2C55H63ClN10O5S2.C55H59ClN8O7S2.C54H61ClN10O6S2/c2*1-29-22-43(52(69)59-31(3)36-12-14-38(15-13-36)49-32(4)58-28-72-49)65(27-29)53(70)50(55(7,8)9)62-44(67)20-10-35-11-21-46(57-26-35)71-41-23-40(24-41)60-45(68)25-42-51-64-63-34(6)66(51)54-47(30(2)33(5)73-54)48(61-42)37-16-18-39(56)19-17-37;1-29-20-23-72-48(29)36-12-10-34(11-13-36)31(3)58-51(67)42-26-39(65)28-63(42)53(69)49(55(6,7)8)60-52(68)44-25-37-24-40(18-19-43(37)71-44)70-22-9-21-57-45(66)27-41-50-62-61-33(5)64(50)54-46(30(2)32(4)73-54)47(59-41)35-14-16-38(56)17-15-35;1-28-32(5)73-53-47(28)48(35-14-16-37(55)17-15-35)60-42(51-63-62-33(6)65(51)53)23-44(67)59-38-20-41(21-38)71-46-19-18-40(24-56-46)70-26-45(68)61-50(54(7,8)9)52(69)64-25-39(66)22-43(64)30(3)58-29(2)34-10-12-36(13-11-34)49-31(4)57-27-72-49/h2*11-19,21,26,28-29,31,40-43,50H,10,20,22-25,27H2,1-9H3,(H,59,69)(H,60,68)(H,62,67);10-20,23-25,31,39,41-42,49,65H,9,21-22,26-28H2,1-8H3,(H,57,66)(H,58,67)(H,60,68);10-19,24,27,29,38-39,41-43,50,58,66H,3,20-23,25-26H2,1-2,4-9H3,(H,59,67)(H,61,68)/t2*29-,31+,40?,41?,42+,43+,50-;31-,39+,41-,42-,49+;29-,38?,39-,41?,42-,43+,50+/m1100/s1.

What are the key properties of bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide?

bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide has a molecular weight of 4176.97 g/mol, XLogP of 36.66, 61 rotatable bonds, 14 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,4R)-1-[(2S)-2-[3-[6-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-3-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[[5-[2-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]oxy]cyclobutyl]acetamide is sourced from PubChem (CID 161433863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).