(2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C218H237Cl4N37O20S7 — CID 162245104

About (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162245104) has the molecular formula C218H237Cl4N37O20S7 and a molecular weight of 4061.81 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162245104
• Molecular Formula: C218H237Cl4N37O20S7
• Molecular Weight: 4061.81 g/mol
• Exact Mass: 4056.55
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1=C(C)C2=C(C1)n1c(C)nnc1[C@H](CC(=O)N[C@@H]1CCN(c3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NC(C)c4ccc(-c5sccc5C)cc4)C(C)(C)C)cc3)C1)N=C2c1ccc(Cl)cc1.Cc1ccsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cc3ccc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)cc3o2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](C(C)C)n2cc(-c3cccc(O[C@H](C)CNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3)cn2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C(C)C)n2cc(-c3cccc(O[C@H](C)CNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3)cn2)cc1
• InChI: InChI=1S/C56H64ClN9O5S.C56H59ClN8O7S2.2C53H57ClN10O4S2/c1-31-22-24-72-51(31)39-13-11-37(12-14-39)34(4)58-54(70)46-27-43(67)30-65(46)55(71)52(56(6,7)8)61-47(68)26-36-9-19-42(20-10-36)64-23-21-41(29-64)59-48(69)28-44-53-63-62-35(5)66(53)45-25-32(2)33(3)49(45)50(60-44)38-15-17-40(57)18-16-38;1-28-19-20-73-49(28)35-11-9-33(10-12-35)30(3)58-52(68)43-24-39(66)27-64(43)54(70)50(56(6,7)8)61-53(69)45-21-36-15-18-40(25-44(36)72-45)71-41-22-38(23-41)59-46(67)26-42-51-63-62-32(5)65(51)55-47(29(2)31(4)74-55)48(60-42)34-13-16-37(57)17-14-34;2*1-29(2)48(52(67)62-26-30(3)20-44(62)51(66)56-24-36-12-14-38(15-13-36)49-33(6)57-28-69-49)63-27-40(25-58-63)39-10-9-11-42(21-39)68-31(4)23-55-45(65)22-43-50-61-60-35(8)64(50)53-46(32(5)34(7)70-53)47(59-43)37-16-18-41(54)19-17-37/h9-20,22,24,34,41,43-44,46,52,67H,21,23,25-30H2,1-8H3,(H,58,70)(H,59,69)(H,61,68);9-21,25,30,38-39,41-43,50,66H,22-24,26-27H2,1-8H3,(H,58,68)(H,59,67)(H,61,69);2*9-19,21,25,27-31,43-44,48H,20,22-24,26H2,1-8H3,(H,55,65)(H,56,66)/t34?,41-,43-,44+,46+,52-;30?,38?,39-,41?,42+,43+,50-;30-,31-,43+,44+,48+;30-,31-,43+,44+,48-/m1111/s1
• InChIKey: ZXFPDECGNFNQKT-CRSCZMKBSA-N
• XLogP: 37.79
• TPSA: 690.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 50
• Rotatable Bonds: 56
• Heavy Atoms: 286
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4061.81
LogP ≤ 5	37.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162245104) is (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1=C(C)C2=C(C1)n1c(C)nnc1[C@H](CC(=O)N[C@@H]1CCN(c3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NC(C)c4ccc(-c5sccc5C)cc4)C(C)(C)C)cc3)C1)N=C2c1ccc(Cl)cc1.Cc1ccsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cc3ccc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)cc3o2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](C(C)C)n2cc(-c3cccc(O[C@H](C)CNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3)cn2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C(C)C)n2cc(-c3cccc(O[C@H](C)CNC(=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-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZXFPDECGNFNQKT-CRSCZMKBSA-N. The full InChI is InChI=1S/C56H64ClN9O5S.C56H59ClN8O7S2.2C53H57ClN10O4S2/c1-31-22-24-72-51(31)39-13-11-37(12-14-39)34(4)58-54(70)46-27-43(67)30-65(46)55(71)52(56(6,7)8)61-47(68)26-36-9-19-42(20-10-36)64-23-21-41(29-64)59-48(69)28-44-53-63-62-35(5)66(53)45-25-32(2)33(3)49(45)50(60-44)38-15-17-40(57)18-16-38;1-28-19-20-73-49(28)35-11-9-33(10-12-35)30(3)58-52(68)43-24-39(66)27-64(43)54(70)50(56(6,7)8)61-53(69)45-21-36-15-18-40(25-44(36)72-45)71-41-22-38(23-41)59-46(67)26-42-51-63-62-32(5)65(51)55-47(29(2)31(4)74-55)48(60-42)34-13-16-37(57)17-14-34;2*1-29(2)48(52(67)62-26-30(3)20-44(62)51(66)56-24-36-12-14-38(15-13-36)49-33(6)57-28-69-49)63-27-40(25-58-63)39-10-9-11-42(21-39)68-31(4)23-55-45(65)22-43-50-61-60-35(8)64(50)53-46(32(5)34(7)70-53)47(59-43)37-16-18-41(54)19-17-37/h9-20,22,24,34,41,43-44,46,52,67H,21,23,25-30H2,1-8H3,(H,58,70)(H,59,69)(H,61,68);9-21,25,30,38-39,41-43,50,66H,22-24,26-27H2,1-8H3,(H,58,68)(H,59,67)(H,61,69);2*9-19,21,25,27-31,43-44,48H,20,22-24,26H2,1-8H3,(H,55,65)(H,56,66)/t34?,41-,43-,44+,46+,52-;30?,38?,39-,41?,42+,43+,50-;30-,31-,43+,44+,48+;30-,31-,43+,44+,48-/m1111/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 4061.81 g/mol, XLogP of 37.79, 56 rotatable bonds, 12 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[(3R)-3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pyrrolidin-1-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[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-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162245104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).