(2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C214H225Cl4F2N35O22S8 — CID 158929519

About (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 158929519) has the molecular formula C214H225Cl4F2N35O22S8 and a molecular weight of 4075.72 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 158929519
• Molecular Formula: C214H225Cl4F2N35O22S8
• Molecular Weight: 4075.72 g/mol
• Exact Mass: 4070.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3cccc(OCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3)cn2)cc1.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(-c3cc(F)cc(OCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3)cn2)cc1.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cc3ccc(O[C@@H](C)CNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3o2)C(C)(C)C)cc1.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3cc(F)cc(OCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3)cn2)cc1
• InChI: InChI=1S/C55H59ClN8O7S2.2C53H55ClFN9O5S2.C53H56ClN9O5S2/c1-28-20-21-72-48(28)36-12-10-34(11-13-36)31(4)58-51(67)42-23-39(65)27-63(42)53(69)49(55(7,8)9)60-52(68)44-22-37-16-19-40(24-43(37)71-44)70-29(2)26-57-45(66)25-41-50-62-61-33(6)64(50)54-46(30(3)32(5)73-54)47(59-41)35-14-17-38(56)18-15-35;2*1-28(2)48(52(68)62-27-41(65)23-44(62)51(67)58-31(5)34-8-10-36(11-9-34)49-29(3)16-19-70-49)63-26-38(25-57-63)37-20-40(55)22-42(21-37)69-18-17-56-45(66)24-43-50-61-60-33(7)64(50)53-46(30(4)32(6)71-53)47(59-43)35-12-14-39(54)15-13-35;1-29(2)48(52(67)61-28-41(64)24-44(61)51(66)57-32(5)35-11-13-37(14-12-35)49-30(3)19-22-69-49)62-27-39(26-56-62)38-9-8-10-42(23-38)68-21-20-55-45(65)25-43-50-60-59-34(7)63(50)53-46(31(4)33(6)70-53)47(58-43)36-15-17-40(54)18-16-36/h10-22,24,29,31,39,41-42,49,65H,23,25-27H2,1-9H3,(H,57,66)(H,58,67)(H,60,68);2*8-16,19-22,25-26,28,31,41,43-44,48,65H,17-18,23-24,27H2,1-7H3,(H,56,66)(H,58,67);8-19,22-23,26-27,29,32,41,43-44,48,64H,20-21,24-25,28H2,1-7H3,(H,55,65)(H,57,66)/t29-,31-,39+,41-,42-,49+;31-,41+,43-,44-,48+;31-,41+,43-,44-,48-;32-,41+,43-,44-,48?/m0000/s1
• InChIKey: JIWHHOKEGOCXHG-WXZOZLNJSA-N
• XLogP: 37.78
• TPSA: 699.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 52
• Rotatable Bonds: 59
• Heavy Atoms: 285
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4075.72
LogP ≤ 5	37.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 158929519) is (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3cccc(OCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3)cn2)cc1.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(-c3cc(F)cc(OCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3)cn2)cc1.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cc3ccc(O[C@@H](C)CNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3o2)C(C)(C)C)cc1.Cc1ccsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3cc(F)cc(OCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3)cn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JIWHHOKEGOCXHG-WXZOZLNJSA-N. The full InChI is InChI=1S/C55H59ClN8O7S2.2C53H55ClFN9O5S2.C53H56ClN9O5S2/c1-28-20-21-72-48(28)36-12-10-34(11-13-36)31(4)58-51(67)42-23-39(65)27-63(42)53(69)49(55(7,8)9)60-52(68)44-22-37-16-19-40(24-43(37)71-44)70-29(2)26-57-45(66)25-41-50-62-61-33(6)64(50)54-46(30(3)32(5)73-54)47(59-41)35-14-17-38(56)18-15-35;2*1-28(2)48(52(68)62-27-41(65)23-44(62)51(67)58-31(5)34-8-10-36(11-9-34)49-29(3)16-19-70-49)63-26-38(25-57-63)37-20-40(55)22-42(21-37)69-18-17-56-45(66)24-43-50-61-60-33(7)64(50)53-46(30(4)32(6)71-53)47(59-43)35-12-14-39(54)15-13-35;1-29(2)48(52(67)61-28-41(64)24-44(61)51(66)57-32(5)35-11-13-37(14-12-35)49-30(3)19-22-69-49)62-27-39(26-56-62)38-9-8-10-42(23-38)68-21-20-55-45(65)25-43-50-60-59-34(7)63(50)53-46(31(4)33(6)70-53)47(58-43)36-15-17-40(54)18-16-36/h10-22,24,29,31,39,41-42,49,65H,23,25-27H2,1-9H3,(H,57,66)(H,58,67)(H,60,68);2*8-16,19-22,25-26,28,31,41,43-44,48,65H,17-18,23-24,27H2,1-7H3,(H,56,66)(H,58,67);8-19,22-23,26-27,29,32,41,43-44,48,64H,20-21,24-25,28H2,1-7H3,(H,55,65)(H,57,66)/t29-,31-,39+,41-,42-,49+;31-,41+,43-,44-,48+;31-,41+,43-,44-,48-;32-,41+,43-,44-,48?/m0000/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 4075.72 g/mol, XLogP of 37.78, 59 rotatable bonds, 13 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[2-[[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]ethoxy]-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[4-[3-[2-[[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]ethoxy]phenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-[(2S)-1-[[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]propan-2-yl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158929519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).