5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide

C233H296N26O22S6 — CID 159159004

IUPAC5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)CO)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(C)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC4CCNC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCC(C)=O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCN(C)C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCOC)cc3)nc2)cc1
InChIInChI=1S/C40H51N5O3S.C40H50N4O4S.C39H51N5O3S.3C38H48N4O4S/c1-5-6-7-8-9-22-48-33-16-14-30(15-17-33)32-26-42-37(43-27-32)31-12-10-28(11-13-31)23-34(38(46)44-25-29-20-21-41-24-29)45-39(47)35-18-19-36(49-35)40(2,3)4;1-6-7-8-9-10-24-48-33-19-17-30(18-20-33)32-26-42-37(43-27-32)31-15-13-29(14-16-31)25-34(38(46)41-23-11-12-28(2)45)44-39(47)35-21-22-36(49-35)40(3,4)5;1-7-8-9-10-11-24-47-32-18-16-29(17-19-32)31-26-41-36(42-27-31)30-14-12-28(13-15-30)25-33(37(45)40-22-23-44(5)6)43-38(46)34-20-21-35(48-34)39(2,3)4;1-6-7-8-9-10-22-46-31-17-15-28(16-18-31)30-25-40-35(41-26-30)29-13-11-27(12-14-29)24-32(36(43)39-21-23-45-5)42-37(44)33-19-20-34(47-33)38(2,3)4;1-6-7-8-9-10-21-46-31-17-15-28(16-18-31)30-23-39-35(40-24-30)29-13-11-27(12-14-29)22-32(36(44)41-26(2)25-43)42-37(45)33-19-20-34(47-33)38(3,4)5;1-6-7-8-9-10-21-46-31-17-15-28(16-18-31)30-24-39-35(40-25-30)29-13-11-27(12-14-29)22-32(36(44)41-23-26(2)43)42-37(45)33-19-20-34(47-33)38(3,4)5/h10-19,26-27,29,34,41H,5-9,20-25H2,1-4H3,(H,44,46)(H,45,47);13-22,26-27,34H,6-12,23-25H2,1-5H3,(H,41,46)(H,44,47);12-21,26-27,33H,7-11,22-25H2,1-6H3,(H,40,45)(H,43,46);11-20,25-26,32H,6-10,21-24H2,1-5H3,(H,39,43)(H,42,44);11-20,23-24,26,32,43H,6-10,21-22,25H2,1-5H3,(H,41,44)(H,42,45);11-20,24-26,32,43H,6-10,21-23H2,1-5H3,(H,41,44)(H,42,45)/t29?,34-;34-;33-;32-;2*26?,32-/m000000/s1
InChIKeyKKGKANIVLOSSBM-JEEMPLNASA-N
MW4005.49 g/mol
LogP45.80
Rot. Bonds100

About 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide (PubChem CID 159159004) has the molecular formula C233H296N26O22S6 and a molecular weight of 4005.49 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide
PubChem CID159159004
Molecular FormulaC233H296N26O22S6
Molecular Weight4005.49 g/mol
Exact Mass4002.12
IUPAC Name5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)CO)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(C)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC4CCNC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCC(C)=O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCN(C)C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCOC)cc3)nc2)cc1
InChIInChI=1S/C40H51N5O3S.C40H50N4O4S.C39H51N5O3S.3C38H48N4O4S/c1-5-6-7-8-9-22-48-33-16-14-30(15-17-33)32-26-42-37(43-27-32)31-12-10-28(11-13-31)23-34(38(46)44-25-29-20-21-41-24-29)45-39(47)35-18-19-36(49-35)40(2,3)4;1-6-7-8-9-10-24-48-33-19-17-30(18-20-33)32-26-42-37(43-27-32)31-15-13-29(14-16-31)25-34(38(46)41-23-11-12-28(2)45)44-39(47)35-21-22-36(49-35)40(3,4)5;1-7-8-9-10-11-24-47-32-18-16-29(17-19-32)31-26-41-36(42-27-31)30-14-12-28(13-15-30)25-33(37(45)40-22-23-44(5)6)43-38(46)34-20-21-35(48-34)39(2,3)4;1-6-7-8-9-10-22-46-31-17-15-28(16-18-31)30-25-40-35(41-26-30)29-13-11-27(12-14-29)24-32(36(43)39-21-23-45-5)42-37(44)33-19-20-34(47-33)38(2,3)4;1-6-7-8-9-10-21-46-31-17-15-28(16-18-31)30-23-39-35(40-24-30)29-13-11-27(12-14-29)22-32(36(44)41-26(2)25-43)42-37(45)33-19-20-34(47-33)38(3,4)5;1-6-7-8-9-10-21-46-31-17-15-28(16-18-31)30-24-39-35(40-25-30)29-13-11-27(12-14-29)22-32(36(44)41-23-26(2)43)42-37(45)33-19-20-34(47-33)38(3,4)5/h10-19,26-27,29,34,41H,5-9,20-25H2,1-4H3,(H,44,46)(H,45,47);13-22,26-27,34H,6-12,23-25H2,1-5H3,(H,41,46)(H,44,47);12-21,26-27,33H,7-11,22-25H2,1-6H3,(H,40,45)(H,43,46);11-20,25-26,32H,6-10,21-24H2,1-5H3,(H,39,43)(H,42,44);11-20,23-24,26,32,43H,6-10,21-22,25H2,1-5H3,(H,41,44)(H,42,45);11-20,24-26,32,43H,6-10,21-23H2,1-5H3,(H,41,44)(H,42,45)/t29?,34-;34-;33-;32-;2*26?,32-/m000000/s1
InChIKeyKKGKANIVLOSSBM-JEEMPLNASA-N
XLogP45.80
TPSA641.29 Ų
H-Bond Donors15
H-Bond Acceptors42
Rotatable Bonds100
Heavy Atoms287
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004005.49
LogP ≤ 545.80
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1042

Analyze 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

(2R,4S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 117748594
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117748899
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117749241
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123308279
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123328457
1-[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 123558563
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid
CID 132029403
5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide
CID 157244580
3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 157446827
2-[[(2R)-4-(4-ethoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 157673350
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-methoxy-3-(2-methylpropoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157955054
(2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 158285991

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide (CID 159159004) is 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)CO)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(C)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC4CCNC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCC(C)=O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCN(C)C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCOC)cc3)nc2)cc1.
What is the InChIKey of 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide?
The InChIKey is KKGKANIVLOSSBM-JEEMPLNASA-N. The full InChI is InChI=1S/C40H51N5O3S.C40H50N4O4S.C39H51N5O3S.3C38H48N4O4S/c1-5-6-7-8-9-22-48-33-16-14-30(15-17-33)32-26-42-37(43-27-32)31-12-10-28(11-13-31)23-34(38(46)44-25-29-20-21-41-24-29)45-39(47)35-18-19-36(49-35)40(2,3)4;1-6-7-8-9-10-24-48-33-19-17-30(18-20-33)32-26-42-37(43-27-32)31-15-13-29(14-16-31)25-34(38(46)41-23-11-12-28(2)45)44-39(47)35-21-22-36(49-35)40(3,4)5;1-7-8-9-10-11-24-47-32-18-16-29(17-19-32)31-26-41-36(42-27-31)30-14-12-28(13-15-30)25-33(37(45)40-22-23-44(5)6)43-38(46)34-20-21-35(48-34)39(2,3)4;1-6-7-8-9-10-22-46-31-17-15-28(16-18-31)30-25-40-35(41-26-30)29-13-11-27(12-14-29)24-32(36(43)39-21-23-45-5)42-37(44)33-19-20-34(47-33)38(2,3)4;1-6-7-8-9-10-21-46-31-17-15-28(16-18-31)30-23-39-35(40-24-30)29-13-11-27(12-14-29)22-32(36(44)41-26(2)25-43)42-37(45)33-19-20-34(47-33)38(3,4)5;1-6-7-8-9-10-21-46-31-17-15-28(16-18-31)30-24-39-35(40-25-30)29-13-11-27(12-14-29)22-32(36(44)41-23-26(2)43)42-37(45)33-19-20-34(47-33)38(3,4)5/h10-19,26-27,29,34,41H,5-9,20-25H2,1-4H3,(H,44,46)(H,45,47);13-22,26-27,34H,6-12,23-25H2,1-5H3,(H,41,46)(H,44,47);12-21,26-27,33H,7-11,22-25H2,1-6H3,(H,40,45)(H,43,46);11-20,25-26,32H,6-10,21-24H2,1-5H3,(H,39,43)(H,42,44);11-20,23-24,26,32,43H,6-10,21-22,25H2,1-5H3,(H,41,44)(H,42,45);11-20,24-26,32,43H,6-10,21-23H2,1-5H3,(H,41,44)(H,42,45)/t29?,34-;34-;33-;32-;2*26?,32-/m000000/s1.
What are the key properties of 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide?
5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide has a molecular weight of 4005.49 g/mol, XLogP of 45.80, 100 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(4-oxopentylamino)propan-2-yl]thiophene-2-carboxamide;5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(pyrrolidin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 159159004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).