N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide

C171H226F8N30O18S — CID 158350596

IUPACN-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(C)cc2F)[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)C1CC(C)(C)C1)c1ncc(-c2ccc(F)cc2F)[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)c1cncs1)c1ncc(-c2ccc(F)cc2F)[nH]1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)C3CC3C(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CCC(C)(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)Cc3ccccc3)[nH]2)c(F)c1
InChIInChI=1S/C30H36FN5O3.C29H38F2N4O3.C29H40FN5O3.2C29H42FN5O3.C25H28F2N6O3S/c1-19-12-13-23(24(31)15-19)26-18-32-29(35-26)21(3)33-30(39)25(17-28(38)36-14-8-7-9-20(36)2)34-27(37)16-22-10-5-4-6-11-22;1-17(27-32-16-24(33-27)21-9-8-20(30)12-22(21)31)11-25(36)23(34-28(38)19-14-29(3,4)15-19)13-26(37)35-10-6-5-7-18(35)2;1-16(2)21-13-22(21)28(37)34-24(14-26(36)35-11-7-6-8-18(35)4)29(38)32-19(5)27-31-15-25(33-27)20-10-9-17(3)12-23(20)30;1-18-10-11-21(22(30)15-18)24-17-31-27(34-24)20(3)32-28(38)23(33-25(36)12-13-29(4,5)6)16-26(37)35-14-8-7-9-19(35)2;1-6-21-9-7-8-14-35(21)27(37)16-24(33-26(36)13-10-18(2)3)29(38)32-20(5)28-31-17-25(34-28)22-12-11-19(4)15-23(22)30;1-14-5-3-4-8-33(14)22(34)10-19(32-25(36)21-12-28-13-37-21)24(35)30-15(2)23-29-11-20(31-23)17-7-6-16(26)9-18(17)27/h4-6,10-13,15,18,20-21,25H,7-9,14,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,34,37);8-9,12,16-19,23H,5-7,10-11,13-15H2,1-4H3,(H,32,33)(H,34,38);9-10,12,15-16,18-19,21-22,24H,6-8,11,13-14H2,1-5H3,(H,31,33)(H,32,38)(H,34,37);10-11,15,17,19-20,23H,7-9,12-14,16H2,1-6H3,(H,31,34)(H,32,38)(H,33,36);11-12,15,17-18,20-21,24H,6-10,13-14,16H2,1-5H3,(H,31,34)(H,32,38)(H,33,36);6-7,9,11-15,19H,3-5,8,10H2,1-2H3,(H,29,31)(H,30,35)(H,32,36)/t20-,21-,25-;17-,18+,23+;18-,19-,21?,22?,24-;19-,20-,23-;20-,21-,24-;14-,15-,19-/m010000/s1
InChIKeyGSGNIEHPFLTUTO-NEGROCNWSA-N
MW3173.93 g/mol
LogP26.80
Rot. Bonds55

About N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 158350596) has the molecular formula C171H226F8N30O18S and a molecular weight of 3173.93 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
PubChem CID158350596
Molecular FormulaC171H226F8N30O18S
Molecular Weight3173.93 g/mol
Exact Mass3171.73
IUPAC NameN-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(C)cc2F)[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)C1CC(C)(C)C1)c1ncc(-c2ccc(F)cc2F)[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)c1cncs1)c1ncc(-c2ccc(F)cc2F)[nH]1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)C3CC3C(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CCC(C)(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)Cc3ccccc3)[nH]2)c(F)c1
InChIInChI=1S/C30H36FN5O3.C29H38F2N4O3.C29H40FN5O3.2C29H42FN5O3.C25H28F2N6O3S/c1-19-12-13-23(24(31)15-19)26-18-32-29(35-26)21(3)33-30(39)25(17-28(38)36-14-8-7-9-20(36)2)34-27(37)16-22-10-5-4-6-11-22;1-17(27-32-16-24(33-27)21-9-8-20(30)12-22(21)31)11-25(36)23(34-28(38)19-14-29(3,4)15-19)13-26(37)35-10-6-5-7-18(35)2;1-16(2)21-13-22(21)28(37)34-24(14-26(36)35-11-7-6-8-18(35)4)29(38)32-19(5)27-31-15-25(33-27)20-10-9-17(3)12-23(20)30;1-18-10-11-21(22(30)15-18)24-17-31-27(34-24)20(3)32-28(38)23(33-25(36)12-13-29(4,5)6)16-26(37)35-14-8-7-9-19(35)2;1-6-21-9-7-8-14-35(21)27(37)16-24(33-26(36)13-10-18(2)3)29(38)32-20(5)28-31-17-25(34-28)22-12-11-19(4)15-23(22)30;1-14-5-3-4-8-33(14)22(34)10-19(32-25(36)21-12-28-13-37-21)24(35)30-15(2)23-29-11-20(31-23)17-7-6-16(26)9-18(17)27/h4-6,10-13,15,18,20-21,25H,7-9,14,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,34,37);8-9,12,16-19,23H,5-7,10-11,13-15H2,1-4H3,(H,32,33)(H,34,38);9-10,12,15-16,18-19,21-22,24H,6-8,11,13-14H2,1-5H3,(H,31,33)(H,32,38)(H,34,37);10-11,15,17,19-20,23H,7-9,12-14,16H2,1-6H3,(H,31,34)(H,32,38)(H,33,36);11-12,15,17-18,20-21,24H,6-10,13-14,16H2,1-5H3,(H,31,34)(H,32,38)(H,33,36);6-7,9,11-15,19H,3-5,8,10H2,1-2H3,(H,29,31)(H,30,35)(H,32,36)/t20-,21-,25-;17-,18+,23+;18-,19-,21?,22?,24-;19-,20-,23-;20-,21-,24-;14-,15-,19-/m010000/s1
InChIKeyGSGNIEHPFLTUTO-NEGROCNWSA-N
XLogP26.80
TPSA644.00 Ų
H-Bond Donors17
H-Bond Acceptors26
Rotatable Bonds55
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003173.93
LogP ≤ 526.80
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1026

Analyze N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide (CID 158350596) is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(C)cc2F)[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)C1CC(C)(C)C1)c1ncc(-c2ccc(F)cc2F)[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)c1cncs1)c1ncc(-c2ccc(F)cc2F)[nH]1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)C3CC3C(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CCC(C)(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)Cc3ccccc3)[nH]2)c(F)c1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is GSGNIEHPFLTUTO-NEGROCNWSA-N. The full InChI is InChI=1S/C30H36FN5O3.C29H38F2N4O3.C29H40FN5O3.2C29H42FN5O3.C25H28F2N6O3S/c1-19-12-13-23(24(31)15-19)26-18-32-29(35-26)21(3)33-30(39)25(17-28(38)36-14-8-7-9-20(36)2)34-27(37)16-22-10-5-4-6-11-22;1-17(27-32-16-24(33-27)21-9-8-20(30)12-22(21)31)11-25(36)23(34-28(38)19-14-29(3,4)15-19)13-26(37)35-10-6-5-7-18(35)2;1-16(2)21-13-22(21)28(37)34-24(14-26(36)35-11-7-6-8-18(35)4)29(38)32-19(5)27-31-15-25(33-27)20-10-9-17(3)12-23(20)30;1-18-10-11-21(22(30)15-18)24-17-31-27(34-24)20(3)32-28(38)23(33-25(36)12-13-29(4,5)6)16-26(37)35-14-8-7-9-19(35)2;1-6-21-9-7-8-14-35(21)27(37)16-24(33-26(36)13-10-18(2)3)29(38)32-20(5)28-31-17-25(34-28)22-12-11-19(4)15-23(22)30;1-14-5-3-4-8-33(14)22(34)10-19(32-25(36)21-12-28-13-37-21)24(35)30-15(2)23-29-11-20(31-23)17-7-6-16(26)9-18(17)27/h4-6,10-13,15,18,20-21,25H,7-9,14,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,34,37);8-9,12,16-19,23H,5-7,10-11,13-15H2,1-4H3,(H,32,33)(H,34,38);9-10,12,15-16,18-19,21-22,24H,6-8,11,13-14H2,1-5H3,(H,31,33)(H,32,38)(H,34,37);10-11,15,17,19-20,23H,7-9,12-14,16H2,1-6H3,(H,31,34)(H,32,38)(H,33,36);11-12,15,17-18,20-21,24H,6-10,13-14,16H2,1-5H3,(H,31,34)(H,32,38)(H,33,36);6-7,9,11-15,19H,3-5,8,10H2,1-2H3,(H,29,31)(H,30,35)(H,32,36)/t20-,21-,25-;17-,18+,23+;18-,19-,21?,22?,24-;19-,20-,23-;20-,21-,24-;14-,15-,19-/m010000/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 3173.93 g/mol, XLogP of 26.80, 55 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3,3-dimethylcyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 158350596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).