9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C215H237Cl3N36O22S8 — CID 159834969

About 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159834969) has the molecular formula C215H237Cl3N36O22S8 and a molecular weight of 4040.39 g/mol. Its IUPAC name is 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]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: 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159834969
• Molecular Formula: C215H237Cl3N36O22S8
• Molecular Weight: 4040.39 g/mol
• Exact Mass: 4035.54
• IUPAC Name: 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1=NCC(C)=C1c1cc(C(N)=O)c2c3cc(OCCCCOCCCOSN[C@H](C(=O)N4C[C@H](O)CC4C(=O)NC(C)c4ccc(-c5sccc5C)cc4)C(C)(C)C)ccc3n(Cc3ccccc3)c2c1.Cc1ccsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cc3cc(OCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)ccc3o2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](C(C)C)n2cc(-c3ccnc(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(-c3ccnc(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/C57H68N6O7S2.C54H57ClN8O7S2.2C52H56ClN11O4S2/c1-35-22-27-71-52(35)41-18-16-40(17-19-41)37(3)60-55(66)49-30-43(64)34-63(49)56(67)53(57(5,6)7)61-72-70-26-13-24-68-23-11-12-25-69-44-20-21-47-45(31-44)51-46(54(58)65)28-42(50-36(2)32-59-38(50)4)29-48(51)62(47)33-39-14-9-8-10-15-39;1-28-19-22-71-47(28)35-11-9-33(10-12-35)30(3)57-50(66)41-25-38(64)27-62(41)52(68)48(54(6,7)8)59-51(67)43-24-36-23-39(17-18-42(36)70-43)69-21-20-56-44(65)26-40-49-61-60-32(5)63(49)53-45(29(2)31(4)72-53)46(58-40)34-13-15-37(55)16-14-34;2*1-28(2)47(51(67)62-25-29(3)19-42(62)50(66)56-23-35-9-11-37(12-10-35)48-32(6)57-27-69-48)63-26-39(24-58-63)38-17-18-54-44(20-38)68-30(4)22-55-43(65)21-41-49-61-60-34(8)64(49)52-45(31(5)33(7)70-52)46(59-41)36-13-15-40(53)16-14-36/h8-10,14-22,27-29,31,37,43,49,53,61,64H,11-13,23-26,30,32-34H2,1-7H3,(H2,58,65)(H,60,66);9-19,22-24,30,38,40-41,48,64H,20-21,25-27H2,1-8H3,(H,56,65)(H,57,66)(H,59,67);2*9-18,20,24,26-30,41-42,47H,19,21-23,25H2,1-8H3,(H,55,65)(H,56,66)/t37?,43-,49?,53-;30?,38-,40+,41+,48-;29-,30-,41+,42+,47+;29-,30-,41+,42+,47-/m1111/s1
• InChIKey: NNYGAXDAMQOTJQ-USBDGMCDSA-N
• XLogP: 37.80
• TPSA: 711.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 53
• Rotatable Bonds: 66
• Heavy Atoms: 284
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4040.39
LogP ≤ 5	37.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]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 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159834969) is 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]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 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]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 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1=NCC(C)=C1c1cc(C(N)=O)c2c3cc(OCCCCOCCCOSN[C@H](C(=O)N4C[C@H](O)CC4C(=O)NC(C)c4ccc(-c5sccc5C)cc4)C(C)(C)C)ccc3n(Cc3ccccc3)c2c1.Cc1ccsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cc3cc(OCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)ccc3o2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](C(C)C)n2cc(-c3ccnc(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(-c3ccnc(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 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is NNYGAXDAMQOTJQ-USBDGMCDSA-N. The full InChI is InChI=1S/C57H68N6O7S2.C54H57ClN8O7S2.2C52H56ClN11O4S2/c1-35-22-27-71-52(35)41-18-16-40(17-19-41)37(3)60-55(66)49-30-43(64)34-63(49)56(67)53(57(5,6)7)61-72-70-26-13-24-68-23-11-12-25-69-44-20-21-47-45(31-44)51-46(54(58)65)28-42(50-36(2)32-59-38(50)4)29-48(51)62(47)33-39-14-9-8-10-15-39;1-28-19-22-71-47(28)35-11-9-33(10-12-35)30(3)57-50(66)41-25-38(64)27-62(41)52(68)48(54(6,7)8)59-51(67)43-24-36-23-39(17-18-42(36)70-43)69-21-20-56-44(65)26-40-49-61-60-32(5)63(49)53-45(29(2)31(4)72-53)46(58-40)34-13-15-37(55)16-14-34;2*1-28(2)47(51(67)62-25-29(3)19-42(62)50(66)56-23-35-9-11-37(12-10-35)48-32(6)57-27-69-48)63-26-39(24-58-63)38-17-18-54-44(20-38)68-30(4)22-55-43(65)21-41-49-61-60-34(8)64(49)52-45(31(5)33(7)70-52)46(59-41)36-13-15-40(53)16-14-36/h8-10,14-22,27-29,31,37,43,49,53,61,64H,11-13,23-26,30,32-34H2,1-7H3,(H2,58,65)(H,60,66);9-19,22-24,30,38,40-41,48,64H,20-21,25-27H2,1-8H3,(H,56,65)(H,57,66)(H,59,67);2*9-18,20,24,26-30,41-42,47H,19,21-23,25H2,1-8H3,(H,55,65)(H,56,66)/t37?,43-,49?,53-;30?,38-,40+,41+,48-;29-,30-,41+,42+,47+;29-,30-,41+,42+,47-/m1111/s1.

What are the key properties of 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]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 4040.39 g/mol, XLogP of 37.80, 66 rotatable bonds, 12 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-2-(3,5-dimethyl-2H-pyrrol-4-yl)-6-[4-[3-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[4-(3-methylthiophen-2-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]sulfanyloxypropoxy]butoxy]carbazole-4-carboxamide;(2S,4R)-1-[(2S)-2-[[5-[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]-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-[2-[(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]oxy-4-pyridinyl]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-[2-[(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]oxy-4-pyridinyl]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 159834969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).