(2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide

C211H243Cl4N35O26S8 — CID 159034720

IUPAC(2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](C(C)C)n2cc(-c3cc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)ccn3)cn2)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)CC2)C(C)(C)C)cc1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CC1CC(Oc3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(S(C)(=O)=O)cc4)C(C)(C)C)cc3)C1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CC1CC(Oc3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@H](C)c4ccc(S(C)(=O)=O)cc4)C(C)(C)C)cc3)C1)c1nnc(C)n1-2
InChIInChI=1S/C54H58ClN11O4S2.C53H65ClN10O6S2.2C52H60ClN7O8S2/c1-28(2)49(53(69)64-25-29(3)19-45(64)52(68)59-31(5)35-9-11-37(12-10-35)50-32(6)57-27-71-50)65-26-38(24-58-65)43-22-41(17-18-56-43)70-42-20-40(21-42)60-46(67)23-44-51-63-62-34(8)66(51)54-47(30(4)33(7)72-54)48(61-44)36-13-15-39(55)16-14-36;1-28-31(4)72-52-45(28)46(34-13-15-36(54)16-14-34)58-41(49-61-60-32(5)64(49)52)24-43(66)57-37-21-40(22-37)70-39-17-19-62(20-18-39)26-44(67)59-48(53(6,7)8)51(69)63-25-38(65)23-42(63)50(68)56-29(2)33-9-11-35(12-10-33)47-30(3)55-27-71-47;2*1-28-30(3)69-51-45(28)46(35-11-15-36(53)16-12-35)55-42(48-58-57-31(4)60(48)51)25-37(61)21-33-22-40(23-33)68-39-17-9-32(10-18-39)24-44(63)56-47(52(5,6)7)50(65)59-27-38(62)26-43(59)49(64)54-29(2)34-13-19-41(20-14-34)70(8,66)67/h9-18,22,24,26-29,31,40,42,44-45,49H,19-21,23,25H2,1-8H3,(H,59,68)(H,60,67);9-16,27,29,37-42,48,65H,17-26H2,1-8H3,(H,56,68)(H,57,66)(H,59,67);2*9-20,29,33,38,40,42-43,47,62H,21-27H2,1-8H3,(H,54,64)(H,56,63)/t29-,31+,40?,42?,44+,45+,49-;29-,37?,38+,40?,41-,42-,48+;29-,33?,38+,40?,42-,43-,47+;29-,33?,38-,40?,42+,43+,47-/m1001/s1
InChIKeyJVHYJQVYMIGLLP-FMAYQIPQSA-N
MW4083.83 g/mol
LogP31.68
Rot. Bonds58

About (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 159034720) has the molecular formula C211H243Cl4N35O26S8 and a molecular weight of 4083.83 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID159034720
Molecular FormulaC211H243Cl4N35O26S8
Molecular Weight4083.83 g/mol
Exact Mass4078.53
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](C(C)C)n2cc(-c3cc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)ccn3)cn2)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)CC2)C(C)(C)C)cc1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CC1CC(Oc3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(S(C)(=O)=O)cc4)C(C)(C)C)cc3)C1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CC1CC(Oc3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@H](C)c4ccc(S(C)(=O)=O)cc4)C(C)(C)C)cc3)C1)c1nnc(C)n1-2
InChIInChI=1S/C54H58ClN11O4S2.C53H65ClN10O6S2.2C52H60ClN7O8S2/c1-28(2)49(53(69)64-25-29(3)19-45(64)52(68)59-31(5)35-9-11-37(12-10-35)50-32(6)57-27-71-50)65-26-38(24-58-65)43-22-41(17-18-56-43)70-42-20-40(21-42)60-46(67)23-44-51-63-62-34(8)66(51)54-47(30(4)33(7)72-54)48(61-44)36-13-15-39(55)16-14-36;1-28-31(4)72-52-45(28)46(34-13-15-36(54)16-14-34)58-41(49-61-60-32(5)64(49)52)24-43(66)57-37-21-40(22-37)70-39-17-19-62(20-18-39)26-44(67)59-48(53(6,7)8)51(69)63-25-38(65)23-42(63)50(68)56-29(2)33-9-11-35(12-10-33)47-30(3)55-27-71-47;2*1-28-30(3)69-51-45(28)46(35-11-15-36(53)16-12-35)55-42(48-58-57-31(4)60(48)51)25-37(61)21-33-22-40(23-33)68-39-17-9-32(10-18-39)24-44(63)56-47(52(5,6)7)50(65)59-27-38(62)26-43(59)49(64)54-29(2)34-13-19-41(20-14-34)70(8,66)67/h9-18,22,24,26-29,31,40,42,44-45,49H,19-21,23,25H2,1-8H3,(H,59,68)(H,60,67);9-16,27,29,37-42,48,65H,17-26H2,1-8H3,(H,56,68)(H,57,66)(H,59,67);2*9-20,29,33,38,40,42-43,47,62H,21-27H2,1-8H3,(H,54,64)(H,56,63)/t29-,31+,40?,42?,44+,45+,49-;29-,37?,38+,40?,41-,42-,48+;29-,33?,38+,40?,42-,43-,47+;29-,33?,38-,40?,42+,43+,47-/m1001/s1
InChIKeyJVHYJQVYMIGLLP-FMAYQIPQSA-N
XLogP31.68
TPSA775.18 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds58
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004083.83
LogP ≤ 531.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

Analyze (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[[2-[4-[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]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 126620335
(2S,4R)-1-[(2S)-2-[4-[3-[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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126655010
(2S,4R)-1-[(2S)-2-[[2-[3-[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]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126654634
(4R)-1-[(2S)-2-[[2-[3-[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]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126654978
(4R)-1-[(2S)-2-[[2-[3-[3-[[2-[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]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 156532632
(2S,4R)-1-[(2S)-2-[4-[3-[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-5-fluorophenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 161249981
(2S,4R)-1-[2-[[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-3-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155109363
(2S,4R)-1-[(2S)-2-[[2-[4-[4-[[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]piperidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126619797
(2S,4R)-1-[2-[4-[2-[(3S)-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]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126671981
2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 158570167
(2S,4R)-1-[(2R)-2-[4-[3-[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]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(1-methylimidazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126671876
(2S,4R)-1-[(2S)-2-[[2-[[6-[3-[3-[(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]-2-oxopropyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 158743556

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 159034720) is (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](C(C)C)n2cc(-c3cc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)ccn3)cn2)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)CC2)C(C)(C)C)cc1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CC1CC(Oc3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(S(C)(=O)=O)cc4)C(C)(C)C)cc3)C1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CC1CC(Oc3ccc(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@H](C)c4ccc(S(C)(=O)=O)cc4)C(C)(C)C)cc3)C1)c1nnc(C)n1-2.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is JVHYJQVYMIGLLP-FMAYQIPQSA-N. The full InChI is InChI=1S/C54H58ClN11O4S2.C53H65ClN10O6S2.2C52H60ClN7O8S2/c1-28(2)49(53(69)64-25-29(3)19-45(64)52(68)59-31(5)35-9-11-37(12-10-35)50-32(6)57-27-71-50)65-26-38(24-58-65)43-22-41(17-18-56-43)70-42-20-40(21-42)60-46(67)23-44-51-63-62-34(8)66(51)54-47(30(4)33(7)72-54)48(61-44)36-13-15-39(55)16-14-36;1-28-31(4)72-52-45(28)46(34-13-15-36(54)16-14-34)58-41(49-61-60-32(5)64(49)52)24-43(66)57-37-21-40(22-37)70-39-17-19-62(20-18-39)26-44(67)59-48(53(6,7)8)51(69)63-25-38(65)23-42(63)50(68)56-29(2)33-9-11-35(12-10-33)47-30(3)55-27-71-47;2*1-28-30(3)69-51-45(28)46(35-11-15-36(53)16-12-35)55-42(48-58-57-31(4)60(48)51)25-37(61)21-33-22-40(23-33)68-39-17-9-32(10-18-39)24-44(63)56-47(52(5,6)7)50(65)59-27-38(62)26-43(59)49(64)54-29(2)34-13-19-41(20-14-34)70(8,66)67/h9-18,22,24,26-29,31,40,42,44-45,49H,19-21,23,25H2,1-8H3,(H,59,68)(H,60,67);9-16,27,29,37-42,48,65H,17-26H2,1-8H3,(H,56,68)(H,57,66)(H,59,67);2*9-20,29,33,38,40,42-43,47,62H,21-27H2,1-8H3,(H,54,64)(H,56,63)/t29-,31+,40?,42?,44+,45+,49-;29-,37?,38+,40?,41-,42-,48+;29-,33?,38+,40?,42-,43-,47+;29-,33?,38-,40?,42+,43+,47-/m1001/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 4083.83 g/mol, XLogP of 31.68, 58 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[4-[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]oxypiperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[4-[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-2-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[2-[4-[3-[3-[(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]-2-oxopropyl]cyclobutyl]oxyphenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159034720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).