(2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C256H287N27O36S3 — CID 159222051

IUPAC(2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cccs2)cc1.C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(C)(C)C)c1ccc(-c2cc(N)cs2)cc1.C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(C)(C)C)c1ccc(-c2ccccn2)cc1.C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(C)(C)C)c1ccc(N2CCCC2)cc1.Cc1cccc(-c2ccc([C@@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)CC(c3cccnc3)c3cc4ccccc4o3)C(C)(C)C)cc2)c1.Cc1ccsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)CC(c2cccnc2)c2cc3ccccc3o2)C(C)(C)C)cc1
InChIInChI=1S/C45H50N4O6.C43H47N5O6.C43H48N4O6S.C42H47N5O6S.C42H51N5O6.C41H44N4O6S/c1-28-10-8-12-32(22-28)31-17-15-30(16-18-31)29(2)47-43(53)38-25-36(51)27-49(38)44(54)42(45(3,4)5)48-41(52)20-19-35(50)24-37(34-13-9-21-46-26-34)40-23-33-11-6-7-14-39(33)55-40;1-27(28-14-16-29(17-15-28)35-12-7-8-21-45-35)46-41(52)36-24-33(50)26-48(36)42(53)40(43(2,3)4)47-39(51)19-18-32(49)23-34(31-11-9-20-44-25-31)38-22-30-10-5-6-13-37(30)54-38;1-26-18-20-54-39(26)29-14-12-28(13-15-29)27(2)45-41(51)35-23-33(49)25-47(35)42(52)40(43(3,4)5)46-38(50)17-16-32(48)22-34(31-10-8-19-44-24-31)37-21-30-9-6-7-11-36(30)53-37;1-25(26-11-13-27(14-12-26)37-19-30(43)24-54-37)45-40(51)34-21-32(49)23-47(34)41(52)39(42(2,3)4)46-38(50)16-15-31(48)20-33(29-9-7-17-44-22-29)36-18-28-8-5-6-10-35(28)53-36;1-27(28-13-15-31(16-14-28)46-20-7-8-21-46)44-40(51)35-24-33(49)26-47(35)41(52)39(42(2,3)4)45-38(50)18-17-32(48)23-34(30-11-9-19-43-25-30)37-22-29-10-5-6-12-36(29)53-37;1-41(2,3)38(40(50)45-25-31(47)22-33(45)39(49)43-23-26-12-14-27(15-13-26)36-11-7-19-52-36)44-37(48)17-16-30(46)21-32(29-9-6-18-42-24-29)35-20-28-8-4-5-10-34(28)51-35/h6-18,21-23,26,29,36-38,42,51H,19-20,24-25,27H2,1-5H3,(H,47,53)(H,48,52);5-17,20-22,25,27,33-34,36,40,50H,18-19,23-24,26H2,1-4H3,(H,46,52)(H,47,51);6-15,18-21,24,27,33-35,40,49H,16-17,22-23,25H2,1-5H3,(H,45,51)(H,46,50);5-14,17-19,22,24-25,32-34,39,49H,15-16,20-21,23,43H2,1-4H3,(H,45,51)(H,46,50);5-6,9-16,19,22,25,27,33-35,39,49H,7-8,17-18,20-21,23-24,26H2,1-4H3,(H,44,51)(H,45,50);4-15,18-20,24,31-33,38,47H,16-17,21-23,25H2,1-3H3,(H,43,49)(H,44,48)/t29-,36-,37?,38+,42-;27-,33-,34?,36+,40-;27-,33-,34?,35+,40-;25-,32-,33?,34+,39-;27-,33-,34?,35+,39-;31-,32?,33+,38-/m111111/s1
InChIKeyKRUWMQOTJIHVPP-MKTLRPESSA-N
MW4414.47 g/mol
LogP38.57
Rot. Bonds78

About (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 159222051) has the molecular formula C256H287N27O36S3 and a molecular weight of 4414.47 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID159222051
Molecular FormulaC256H287N27O36S3
Molecular Weight4414.47 g/mol
Exact Mass4411.06
IUPAC Name(2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cccs2)cc1.C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(C)(C)C)c1ccc(-c2cc(N)cs2)cc1.C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(C)(C)C)c1ccc(-c2ccccn2)cc1.C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(C)(C)C)c1ccc(N2CCCC2)cc1.Cc1cccc(-c2ccc([C@@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)CC(c3cccnc3)c3cc4ccccc4o3)C(C)(C)C)cc2)c1.Cc1ccsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)CC(c2cccnc2)c2cc3ccccc3o2)C(C)(C)C)cc1
InChIInChI=1S/C45H50N4O6.C43H47N5O6.C43H48N4O6S.C42H47N5O6S.C42H51N5O6.C41H44N4O6S/c1-28-10-8-12-32(22-28)31-17-15-30(16-18-31)29(2)47-43(53)38-25-36(51)27-49(38)44(54)42(45(3,4)5)48-41(52)20-19-35(50)24-37(34-13-9-21-46-26-34)40-23-33-11-6-7-14-39(33)55-40;1-27(28-14-16-29(17-15-28)35-12-7-8-21-45-35)46-41(52)36-24-33(50)26-48(36)42(53)40(43(2,3)4)47-39(51)19-18-32(49)23-34(31-11-9-20-44-25-31)38-22-30-10-5-6-13-37(30)54-38;1-26-18-20-54-39(26)29-14-12-28(13-15-29)27(2)45-41(51)35-23-33(49)25-47(35)42(52)40(43(3,4)5)46-38(50)17-16-32(48)22-34(31-10-8-19-44-24-31)37-21-30-9-6-7-11-36(30)53-37;1-25(26-11-13-27(14-12-26)37-19-30(43)24-54-37)45-40(51)34-21-32(49)23-47(34)41(52)39(42(2,3)4)46-38(50)16-15-31(48)20-33(29-9-7-17-44-22-29)36-18-28-8-5-6-10-35(28)53-36;1-27(28-13-15-31(16-14-28)46-20-7-8-21-46)44-40(51)35-24-33(49)26-47(35)41(52)39(42(2,3)4)45-38(50)18-17-32(48)23-34(30-11-9-19-43-25-30)37-22-29-10-5-6-12-36(29)53-37;1-41(2,3)38(40(50)45-25-31(47)22-33(45)39(49)43-23-26-12-14-27(15-13-26)36-11-7-19-52-36)44-37(48)17-16-30(46)21-32(29-9-6-18-42-24-29)35-20-28-8-4-5-10-34(28)51-35/h6-18,21-23,26,29,36-38,42,51H,19-20,24-25,27H2,1-5H3,(H,47,53)(H,48,52);5-17,20-22,25,27,33-34,36,40,50H,18-19,23-24,26H2,1-4H3,(H,46,52)(H,47,51);6-15,18-21,24,27,33-35,40,49H,16-17,22-23,25H2,1-5H3,(H,45,51)(H,46,50);5-14,17-19,22,24-25,32-34,39,49H,15-16,20-21,23,43H2,1-4H3,(H,45,51)(H,46,50);5-6,9-16,19,22,25,27,33-35,39,49H,7-8,17-18,20-21,23-24,26H2,1-4H3,(H,44,51)(H,45,50);4-15,18-20,24,31-33,38,47H,16-17,21-23,25H2,1-3H3,(H,43,49)(H,44,48)/t29-,36-,37?,38+,42-;27-,33-,34?,36+,40-;27-,33-,34?,35+,40-;25-,32-,33?,34+,39-;27-,33-,34?,35+,39-;31-,32?,33+,38-/m111111/s1
InChIKeyKRUWMQOTJIHVPP-MKTLRPESSA-N
XLogP38.57
TPSA893.19 Ų
H-Bond Donors19
H-Bond Acceptors48
Rotatable Bonds78
Heavy Atoms322
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004414.47
LogP ≤ 538.57
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1048

Analyze (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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What is the IUPAC name of (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 159222051) is (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cccs2)cc1.C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(C)(C)C)c1ccc(-c2cc(N)cs2)cc1.C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(C)(C)C)c1ccc(-c2ccccn2)cc1.C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCC(=O)CC(c1cccnc1)c1cc2ccccc2o1)C(C)(C)C)c1ccc(N2CCCC2)cc1.Cc1cccc(-c2ccc([C@@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)CC(c3cccnc3)c3cc4ccccc4o3)C(C)(C)C)cc2)c1.Cc1ccsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)CC(c2cccnc2)c2cc3ccccc3o2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KRUWMQOTJIHVPP-MKTLRPESSA-N. The full InChI is InChI=1S/C45H50N4O6.C43H47N5O6.C43H48N4O6S.C42H47N5O6S.C42H51N5O6.C41H44N4O6S/c1-28-10-8-12-32(22-28)31-17-15-30(16-18-31)29(2)47-43(53)38-25-36(51)27-49(38)44(54)42(45(3,4)5)48-41(52)20-19-35(50)24-37(34-13-9-21-46-26-34)40-23-33-11-6-7-14-39(33)55-40;1-27(28-14-16-29(17-15-28)35-12-7-8-21-45-35)46-41(52)36-24-33(50)26-48(36)42(53)40(43(2,3)4)47-39(51)19-18-32(49)23-34(31-11-9-20-44-25-31)38-22-30-10-5-6-13-37(30)54-38;1-26-18-20-54-39(26)29-14-12-28(13-15-29)27(2)45-41(51)35-23-33(49)25-47(35)42(52)40(43(3,4)5)46-38(50)17-16-32(48)22-34(31-10-8-19-44-24-31)37-21-30-9-6-7-11-36(30)53-37;1-25(26-11-13-27(14-12-26)37-19-30(43)24-54-37)45-40(51)34-21-32(49)23-47(34)41(52)39(42(2,3)4)46-38(50)16-15-31(48)20-33(29-9-7-17-44-22-29)36-18-28-8-5-6-10-35(28)53-36;1-27(28-13-15-31(16-14-28)46-20-7-8-21-46)44-40(51)35-24-33(49)26-47(35)41(52)39(42(2,3)4)45-38(50)18-17-32(48)23-34(30-11-9-19-43-25-30)37-22-29-10-5-6-12-36(29)53-37;1-41(2,3)38(40(50)45-25-31(47)22-33(45)39(49)43-23-26-12-14-27(15-13-26)36-11-7-19-52-36)44-37(48)17-16-30(46)21-32(29-9-6-18-42-24-29)35-20-28-8-4-5-10-34(28)51-35/h6-18,21-23,26,29,36-38,42,51H,19-20,24-25,27H2,1-5H3,(H,47,53)(H,48,52);5-17,20-22,25,27,33-34,36,40,50H,18-19,23-24,26H2,1-4H3,(H,46,52)(H,47,51);6-15,18-21,24,27,33-35,40,49H,16-17,22-23,25H2,1-5H3,(H,45,51)(H,46,50);5-14,17-19,22,24-25,32-34,39,49H,15-16,20-21,23,43H2,1-4H3,(H,45,51)(H,46,50);5-6,9-16,19,22,25,27,33-35,39,49H,7-8,17-18,20-21,23-24,26H2,1-4H3,(H,44,51)(H,45,50);4-15,18-20,24,31-33,38,47H,16-17,21-23,25H2,1-3H3,(H,43,49)(H,44,48)/t29-,36-,37?,38+,42-;27-,33-,34?,36+,40-;27-,33-,34?,35+,40-;25-,32-,33?,34+,39-;27-,33-,34?,35+,39-;31-,32?,33+,38-/m111111/s1.
What are the key properties of (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 4414.47 g/mol, XLogP of 38.57, 78 rotatable bonds, 19 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R)-1-[4-(4-aminothiophen-2-yl)phenyl]ethyl]-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[6-(1-benzofuran-2-yl)-4-oxo-6-pyridin-3-ylhexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159222051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).