[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C209H252F3N31O26S4 — CID 167680206

IUPAC[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCCN(c2ccc(-n3ccnc3)cc2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(C#N)c(C(F)(F)F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C54H66N8O7S.C52H60F3N7O7S.C52H64N8O6S.C51H62N8O6S/c1-34-14-15-42(49-36(3)59-69-38(49)5)28-46(34)61(44-22-20-43(21-23-44)60-26-24-55-32-60)25-12-10-11-13-27-67-31-48(64)58-51(54(7,8)9)53(66)62-30-45(68-39(6)63)29-47(62)52(65)57-35(2)40-16-18-41(19-17-40)50-37(4)56-33-70-50;1-30-13-14-38(46-32(3)60-69-34(46)5)23-43(30)61(40-20-19-39(26-56)42(24-40)52(53,54)55)21-11-10-12-22-67-28-45(64)59-48(51(7,8)9)50(66)62-27-41(68-35(6)63)25-44(62)49(65)58-31(2)36-15-17-37(18-16-36)47-33(4)57-29-70-47;1-33-13-14-40(47-35(3)57-66-37(47)5)27-44(33)59(42-21-19-41(20-22-42)58-25-23-53-31-58)24-11-9-10-12-26-65-30-46(62)56-49(52(6,7)8)51(64)60-29-43(61)28-45(60)50(63)55-34(2)38-15-17-39(18-16-38)48-36(4)54-32-67-48;1-32-12-13-39(46-34(3)56-65-36(46)5)26-43(32)58(41-20-18-40(19-21-41)57-24-22-52-30-57)23-10-9-11-25-64-29-45(61)55-48(51(6,7)8)50(63)59-28-42(60)27-44(59)49(62)54-33(2)37-14-16-38(17-15-37)47-35(4)53-31-66-47/h14-24,26,28,32-33,35,45,47,51H,10-13,25,27,29-31H2,1-9H3,(H,57,65)(H,58,64);13-20,23-24,29,31,41,44,48H,10-12,21-22,25,27-28H2,1-9H3,(H,58,65)(H,59,64);13-23,25,27,31-32,34,43,45,49,61H,9-12,24,26,28-30H2,1-8H3,(H,55,63)(H,56,62);12-22,24,26,30-31,33,42,44,48,60H,9-11,23,25,27-29H2,1-8H3,(H,54,62)(H,55,61)/t35-,45+,47-,51+;31-,41+,44-,48+;34-,43+,45-,49+;33-,42+,44-,48+/m0000/s1
InChIKeyVKPXVSFEJRFJEX-QZHGICFUSA-N
MW3799.77 g/mol
LogP36.94
Rot. Bonds75

About [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167680206) has the molecular formula C209H252F3N31O26S4 and a molecular weight of 3799.77 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID167680206
Molecular FormulaC209H252F3N31O26S4
Molecular Weight3799.77 g/mol
Exact Mass3796.82
IUPAC Name[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCCN(c2ccc(-n3ccnc3)cc2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(C#N)c(C(F)(F)F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C54H66N8O7S.C52H60F3N7O7S.C52H64N8O6S.C51H62N8O6S/c1-34-14-15-42(49-36(3)59-69-38(49)5)28-46(34)61(44-22-20-43(21-23-44)60-26-24-55-32-60)25-12-10-11-13-27-67-31-48(64)58-51(54(7,8)9)53(66)62-30-45(68-39(6)63)29-47(62)52(65)57-35(2)40-16-18-41(19-17-40)50-37(4)56-33-70-50;1-30-13-14-38(46-32(3)60-69-34(46)5)23-43(30)61(40-20-19-39(26-56)42(24-40)52(53,54)55)21-11-10-12-22-67-28-45(64)59-48(51(7,8)9)50(66)62-27-41(68-35(6)63)25-44(62)49(65)58-31(2)36-15-17-37(18-16-36)47-33(4)57-29-70-47;1-33-13-14-40(47-35(3)57-66-37(47)5)27-44(33)59(42-21-19-41(20-22-42)58-25-23-53-31-58)24-11-9-10-12-26-65-30-46(62)56-49(52(6,7)8)51(64)60-29-43(61)28-45(60)50(63)55-34(2)38-15-17-39(18-16-38)48-36(4)54-32-67-48;1-32-12-13-39(46-34(3)56-65-36(46)5)26-43(32)58(41-20-18-40(19-21-41)57-24-22-52-30-57)23-10-9-11-25-64-29-45(61)55-48(51(6,7)8)50(63)59-28-42(60)27-44(59)49(62)54-33(2)37-14-16-38(17-15-37)47-35(4)53-31-66-47/h14-24,26,28,32-33,35,45,47,51H,10-13,25,27,29-31H2,1-9H3,(H,57,65)(H,58,64);13-20,23-24,29,31,41,44,48H,10-12,21-22,25,27-28H2,1-9H3,(H,58,65)(H,59,64);13-23,25,27,31-32,34,43,45,49,61H,9-12,24,26,28-30H2,1-8H3,(H,55,63)(H,56,62);12-22,24,26,30-31,33,42,44,48,60H,9-11,23,25,27-29H2,1-8H3,(H,54,62)(H,55,61)/t35-,45+,47-,51+;31-,41+,44-,48+;34-,43+,45-,49+;33-,42+,44-,48+/m0000/s1
InChIKeyVKPXVSFEJRFJEX-QZHGICFUSA-N
XLogP36.94
TPSA689.91 Ų
H-Bond Donors10
H-Bond Acceptors49
Rotatable Bonds75
Heavy Atoms273
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003799.77
LogP ≤ 536.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1049

Analyze [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155331326
[(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 155331404
[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 155331955
(2S,4R)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155331998
CID 163980005
CID 163980005
(2S,4R)-1-[(2S)-2-[[2-[3-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164606679
[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 164846483
(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164846542
[(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-fluoro-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 164846551
(2S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996346
(2S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996461
[(3R)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 166996497

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167680206) is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCCN(c2ccc(-n3ccnc3)cc2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(C#N)c(C(F)(F)F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is VKPXVSFEJRFJEX-QZHGICFUSA-N. The full InChI is InChI=1S/C54H66N8O7S.C52H60F3N7O7S.C52H64N8O6S.C51H62N8O6S/c1-34-14-15-42(49-36(3)59-69-38(49)5)28-46(34)61(44-22-20-43(21-23-44)60-26-24-55-32-60)25-12-10-11-13-27-67-31-48(64)58-51(54(7,8)9)53(66)62-30-45(68-39(6)63)29-47(62)52(65)57-35(2)40-16-18-41(19-17-40)50-37(4)56-33-70-50;1-30-13-14-38(46-32(3)60-69-34(46)5)23-43(30)61(40-20-19-39(26-56)42(24-40)52(53,54)55)21-11-10-12-22-67-28-45(64)59-48(51(7,8)9)50(66)62-27-41(68-35(6)63)25-44(62)49(65)58-31(2)36-15-17-37(18-16-36)47-33(4)57-29-70-47;1-33-13-14-40(47-35(3)57-66-37(47)5)27-44(33)59(42-21-19-41(20-22-42)58-25-23-53-31-58)24-11-9-10-12-26-65-30-46(62)56-49(52(6,7)8)51(64)60-29-43(61)28-45(60)50(63)55-34(2)38-15-17-39(18-16-38)48-36(4)54-32-67-48;1-32-12-13-39(46-34(3)56-65-36(46)5)26-43(32)58(41-20-18-40(19-21-41)57-24-22-52-30-57)23-10-9-11-25-64-29-45(61)55-48(51(6,7)8)50(63)59-28-42(60)27-44(59)49(62)54-33(2)37-14-16-38(17-15-37)47-35(4)53-31-66-47/h14-24,26,28,32-33,35,45,47,51H,10-13,25,27,29-31H2,1-9H3,(H,57,65)(H,58,64);13-20,23-24,29,31,41,44,48H,10-12,21-22,25,27-28H2,1-9H3,(H,58,65)(H,59,64);13-23,25,27,31-32,34,43,45,49,61H,9-12,24,26,28-30H2,1-8H3,(H,55,63)(H,56,62);12-22,24,26,30-31,33,42,44,48,60H,9-11,23,25,27-29H2,1-8H3,(H,54,62)(H,55,61)/t35-,45+,47-,51+;31-,41+,44-,48+;34-,43+,45-,49+;33-,42+,44-,48+/m0000/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 3799.77 g/mol, XLogP of 36.94, 75 rotatable bonds, 10 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;[(3R,5S)-1-[(2S)-2-[[2-[6-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;(2S,4R)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167680206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).