2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide

C215H268Cl4N18O29S3 — CID 164974570

IUPAC2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide
SMILESC#Cc1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCOc2ccc(C(=O)CC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.CC(C)c1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.CC1(C)C(NC(=O)c2ccc(CCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)CCc3ccc(-c4scnc4C4CC4)cc3)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.CCc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C55H68ClN5O7S.C55H70ClN5O7S.C54H68ClN5O7S.C51H62ClN3O8/c1-53(2,3)48(50(66)61-31-40(62)28-43(61)44(63)26-17-35-13-18-37(19-14-35)47-46(36-22-23-36)58-33-69-47)59-45(64)32-67-27-11-9-8-10-12-34-15-20-38(21-16-34)49(65)60-51-54(4,5)52(55(51,6)7)68-41-25-24-39(30-57)42(56)29-41;1-34(2)46-47(69-33-58-46)37-20-15-36(16-21-37)19-26-44(63)43-28-40(62)31-61(43)50(66)48(53(3,4)5)59-45(64)32-67-27-13-11-10-12-14-35-17-22-38(23-18-35)49(65)60-51-54(6,7)52(55(51,8)9)68-41-25-24-39(30-57)42(56)29-41;1-9-42-46(68-33-57-42)36-20-15-35(16-21-36)19-26-44(62)43-28-39(61)31-60(43)49(65)47(52(2,3)4)58-45(63)32-66-27-13-11-10-12-14-34-17-22-37(23-18-34)48(64)59-50-53(5,6)51(54(50,7)8)67-40-25-24-38(30-56)41(55)29-40;1-10-33-13-15-34(16-14-33)32(2)25-43(58)41-26-37(56)30-55(41)47(60)46(49(3,4)5)54-45(59)31-61-23-11-12-24-62-38-20-17-35(18-21-38)42(57)28-44-50(6,7)48(51(44,8)9)63-39-22-19-36(29-53)40(52)27-39/h13-16,18-21,24-25,29,33,36,40,43,48,51-52,62H,8-12,17,22-23,26-28,31-32H2,1-7H3,(H,59,64)(H,60,65);15-18,20-25,29,33-34,40,43,48,51-52,62H,10-14,19,26-28,31-32H2,1-9H3,(H,59,64)(H,60,65);15-18,20-25,29,33,39,43,47,50-51,61H,9-14,19,26-28,31-32H2,1-8H3,(H,58,63)(H,59,64);1,13-22,27,32,37,41,44,46,48,56H,11-12,23-26,28,30-31H2,2-9H3,(H,54,59)/t2*40-,43+,48-,51?,52?;39-,43+,47-,50?,51?;32-,37-,41+,44?,46-,48?/m1111/s1
InChIKeyDOZJLJKIXNDRSQ-JKNYTEENSA-N
MW3806.62 g/mol
LogP37.17
Rot. Bonds82

About 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide

2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide (PubChem CID 164974570) has the molecular formula C215H268Cl4N18O29S3 and a molecular weight of 3806.62 g/mol. Its IUPAC name is 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide.

Molecular Properties

Compound Name2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide
PubChem CID164974570
Molecular FormulaC215H268Cl4N18O29S3
Molecular Weight3806.62 g/mol
Exact Mass3801.80
IUPAC Name2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide
SMILESC#Cc1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCOc2ccc(C(=O)CC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.CC(C)c1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.CC1(C)C(NC(=O)c2ccc(CCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)CCc3ccc(-c4scnc4C4CC4)cc3)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.CCc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C55H68ClN5O7S.C55H70ClN5O7S.C54H68ClN5O7S.C51H62ClN3O8/c1-53(2,3)48(50(66)61-31-40(62)28-43(61)44(63)26-17-35-13-18-37(19-14-35)47-46(36-22-23-36)58-33-69-47)59-45(64)32-67-27-11-9-8-10-12-34-15-20-38(21-16-34)49(65)60-51-54(4,5)52(55(51,6)7)68-41-25-24-39(30-57)42(56)29-41;1-34(2)46-47(69-33-58-46)37-20-15-36(16-21-37)19-26-44(63)43-28-40(62)31-61(43)50(66)48(53(3,4)5)59-45(64)32-67-27-13-11-10-12-14-35-17-22-38(23-18-35)49(65)60-51-54(6,7)52(55(51,8)9)68-41-25-24-39(30-57)42(56)29-41;1-9-42-46(68-33-57-42)36-20-15-35(16-21-36)19-26-44(62)43-28-39(61)31-60(43)49(65)47(52(2,3)4)58-45(63)32-66-27-13-11-10-12-14-34-17-22-37(23-18-34)48(64)59-50-53(5,6)51(54(50,7)8)67-40-25-24-38(30-56)41(55)29-40;1-10-33-13-15-34(16-14-33)32(2)25-43(58)41-26-37(56)30-55(41)47(60)46(49(3,4)5)54-45(59)31-61-23-11-12-24-62-38-20-17-35(18-21-38)42(57)28-44-50(6,7)48(51(44,8)9)63-39-22-19-36(29-53)40(52)27-39/h13-16,18-21,24-25,29,33,36,40,43,48,51-52,62H,8-12,17,22-23,26-28,31-32H2,1-7H3,(H,59,64)(H,60,65);15-18,20-25,29,33-34,40,43,48,51-52,62H,10-14,19,26-28,31-32H2,1-9H3,(H,59,64)(H,60,65);15-18,20-25,29,33,39,43,47,50-51,61H,9-14,19,26-28,31-32H2,1-8H3,(H,58,63)(H,59,64);1,13-22,27,32,37,41,44,46,48,56H,11-12,23-26,28,30-31H2,2-9H3,(H,54,59)/t2*40-,43+,48-,51?,52?;39-,43+,47-,50?,51?;32-,37-,41+,44?,46-,48?/m1111/s1
InChIKeyDOZJLJKIXNDRSQ-JKNYTEENSA-N
XLogP37.17
TPSA668.11 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds82
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003806.62
LogP ≤ 537.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

Analyze 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146371756
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butoxy]benzamide
CID 158095406
4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide
CID 122433062
(2S,4R)-1-[(2S)-2-[[2-[6-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]hexoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 148614590
[(3S,5S)-1-[(2S)-2-[[2-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2S)-2-hydroxy-3-methylbutanoate
CID 163700689
(2S,4R)-1-[(2S)-2-[4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122423031
(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122423039
(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 122429165
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide
CID 157178729
(2S,4R)-1-[2-[[2-[2-[[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-2-pyridinyl]oxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146398134
(4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 167094132
(4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 167094116

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide?
The IUPAC name of 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide (CID 164974570) is 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide.
What is the SMILES notation for 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide?
The canonical SMILES for 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide is C#Cc1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCOc2ccc(C(=O)CC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.CC(C)c1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.CC1(C)C(NC(=O)c2ccc(CCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)CCc3ccc(-c4scnc4C4CC4)cc3)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.CCc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.
What is the InChIKey of 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide?
The InChIKey is DOZJLJKIXNDRSQ-JKNYTEENSA-N. The full InChI is InChI=1S/C55H68ClN5O7S.C55H70ClN5O7S.C54H68ClN5O7S.C51H62ClN3O8/c1-53(2,3)48(50(66)61-31-40(62)28-43(61)44(63)26-17-35-13-18-37(19-14-35)47-46(36-22-23-36)58-33-69-47)59-45(64)32-67-27-11-9-8-10-12-34-15-20-38(21-16-34)49(65)60-51-54(4,5)52(55(51,6)7)68-41-25-24-39(30-57)42(56)29-41;1-34(2)46-47(69-33-58-46)37-20-15-36(16-21-37)19-26-44(63)43-28-40(62)31-61(43)50(66)48(53(3,4)5)59-45(64)32-67-27-13-11-10-12-14-35-17-22-38(23-18-35)49(65)60-51-54(6,7)52(55(51,8)9)68-41-25-24-39(30-57)42(56)29-41;1-9-42-46(68-33-57-42)36-20-15-35(16-21-36)19-26-44(62)43-28-39(61)31-60(43)49(65)47(52(2,3)4)58-45(63)32-66-27-13-11-10-12-14-34-17-22-37(23-18-34)48(64)59-50-53(5,6)51(54(50,7)8)67-40-25-24-38(30-56)41(55)29-40;1-10-33-13-15-34(16-14-33)32(2)25-43(58)41-26-37(56)30-55(41)47(60)46(49(3,4)5)54-45(59)31-61-23-11-12-24-62-38-20-17-35(18-21-38)42(57)28-44-50(6,7)48(51(44,8)9)63-39-22-19-36(29-53)40(52)27-39/h13-16,18-21,24-25,29,33,36,40,43,48,51-52,62H,8-12,17,22-23,26-28,31-32H2,1-7H3,(H,59,64)(H,60,65);15-18,20-25,29,33-34,40,43,48,51-52,62H,10-14,19,26-28,31-32H2,1-9H3,(H,59,64)(H,60,65);15-18,20-25,29,33,39,43,47,50-51,61H,9-14,19,26-28,31-32H2,1-8H3,(H,58,63)(H,59,64);1,13-22,27,32,37,41,44,46,48,56H,11-12,23-26,28,30-31H2,2-9H3,(H,54,59)/t2*40-,43+,48-,51?,52?;39-,43+,47-,50?,51?;32-,37-,41+,44?,46-,48?/m1111/s1.
What are the key properties of 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide?
2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide has a molecular weight of 3806.62 g/mol, XLogP of 37.17, 82 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-ethynylphenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-cyclopropyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-2-[3-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide;N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-propan-2-yl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]hexyl]benzamide is sourced from PubChem (CID 164974570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).