(2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C155H199F7N30O17 — CID 158693771

IUPAC(2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(C)cc2F)[nH]1.C[C@H](NC(=O)[C@@H](N)CC(=O)N1CCCC[C@@H]1C)c1ncc(-c2ccc(F)cc2F)[nH]1.C[C@H](NC(=O)[C@@H](N)CC(=O)N1CCC[C@@H]1c1ccccc1)c1ncc(-c2ccccc2F)[nH]1.Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3F)[nH]2)no1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N(C)C(C)C)NC(=O)CCC(C)C)[nH]2)c(F)c1
InChIInChI=1S/C30H31FN6O4.C27H37FN4O3.2C26H38FN5O3.C25H28FN5O2.C21H27F2N5O2/c1-18-15-24(36-41-18)30(40)35-23(16-27(38)37-14-8-13-26(37)20-9-4-3-5-10-20)29(39)33-19(2)28-32-17-25(34-28)21-11-6-7-12-22(21)31;1-17(2)7-10-25(34)30-22(15-26(35)32-11-5-6-12-32)24(33)14-19(4)27-29-16-23(31-27)20-9-8-18(3)13-21(20)28;1-15(2)8-11-23(33)30-21(13-24(34)32(7)16(3)4)26(35)29-18(6)25-28-14-22(31-25)19-10-9-17(5)12-20(19)27;1-7-32(8-2)24(34)14-21(30-23(33)12-9-16(3)4)26(35)29-18(6)25-28-15-22(31-25)19-11-10-17(5)13-20(19)27;1-16(24-28-15-21(30-24)18-10-5-6-11-19(18)26)29-25(33)20(27)14-23(32)31-13-7-12-22(31)17-8-3-2-4-9-17;1-12-5-3-4-8-28(12)19(29)10-17(24)21(30)26-13(2)20-25-11-18(27-20)15-7-6-14(22)9-16(15)23/h3-7,9-12,15,17,19,23,26H,8,13-14,16H2,1-2H3,(H,32,34)(H,33,39)(H,35,40);8-9,13,16-17,19,22H,5-7,10-12,14-15H2,1-4H3,(H,29,31)(H,30,34);9-10,12,14-16,18,21H,8,11,13H2,1-7H3,(H,28,31)(H,29,35)(H,30,33);10-11,13,15-16,18,21H,7-9,12,14H2,1-6H3,(H,28,31)(H,29,35)(H,30,33);2-6,8-11,15-16,20,22H,7,12-14,27H2,1H3,(H,28,30)(H,29,33);6-7,9,11-13,17H,3-5,8,10,24H2,1-2H3,(H,25,27)(H,26,30)/t19-,23-,26+;19-,22+;2*18-,21-;16-,20-,22+;12-,13-,17-/m010000/s1
InChIKeyIGRFZOZQZSEXNF-UQYPONAQSA-N
MW2887.48 g/mol
LogP22.65
Rot. Bonds56

About (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

(2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 158693771) has the molecular formula C155H199F7N30O17 and a molecular weight of 2887.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID158693771
Molecular FormulaC155H199F7N30O17
Molecular Weight2887.48 g/mol
Exact Mass2885.55
IUPAC Name(2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(C)cc2F)[nH]1.C[C@H](NC(=O)[C@@H](N)CC(=O)N1CCCC[C@@H]1C)c1ncc(-c2ccc(F)cc2F)[nH]1.C[C@H](NC(=O)[C@@H](N)CC(=O)N1CCC[C@@H]1c1ccccc1)c1ncc(-c2ccccc2F)[nH]1.Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3F)[nH]2)no1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N(C)C(C)C)NC(=O)CCC(C)C)[nH]2)c(F)c1
InChIInChI=1S/C30H31FN6O4.C27H37FN4O3.2C26H38FN5O3.C25H28FN5O2.C21H27F2N5O2/c1-18-15-24(36-41-18)30(40)35-23(16-27(38)37-14-8-13-26(37)20-9-4-3-5-10-20)29(39)33-19(2)28-32-17-25(34-28)21-11-6-7-12-22(21)31;1-17(2)7-10-25(34)30-22(15-26(35)32-11-5-6-12-32)24(33)14-19(4)27-29-16-23(31-27)20-9-8-18(3)13-21(20)28;1-15(2)8-11-23(33)30-21(13-24(34)32(7)16(3)4)26(35)29-18(6)25-28-14-22(31-25)19-10-9-17(5)12-20(19)27;1-7-32(8-2)24(34)14-21(30-23(33)12-9-16(3)4)26(35)29-18(6)25-28-15-22(31-25)19-11-10-17(5)13-20(19)27;1-16(24-28-15-21(30-24)18-10-5-6-11-19(18)26)29-25(33)20(27)14-23(32)31-13-7-12-22(31)17-8-3-2-4-9-17;1-12-5-3-4-8-28(12)19(29)10-17(24)21(30)26-13(2)20-25-11-18(27-20)15-7-6-14(22)9-16(15)23/h3-7,9-12,15,17,19,23,26H,8,13-14,16H2,1-2H3,(H,32,34)(H,33,39)(H,35,40);8-9,13,16-17,19,22H,5-7,10-12,14-15H2,1-4H3,(H,29,31)(H,30,34);9-10,12,14-16,18,21H,8,11,13H2,1-7H3,(H,28,31)(H,29,35)(H,30,33);10-11,13,15-16,18,21H,7-9,12,14H2,1-6H3,(H,28,31)(H,29,35)(H,30,33);2-6,8-11,15-16,20,22H,7,12-14,27H2,1H3,(H,28,30)(H,29,33);6-7,9,11-13,17H,3-5,8,10,24H2,1-2H3,(H,25,27)(H,26,30)/t19-,23-,26+;19-,22+;2*18-,21-;16-,20-,22+;12-,13-,17-/m010000/s1
InChIKeyIGRFZOZQZSEXNF-UQYPONAQSA-N
XLogP22.65
TPSA650.98 Ų
H-Bond Donors17
H-Bond Acceptors26
Rotatable Bonds56
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002887.48
LogP ≤ 522.65
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1026

Analyze (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide
CID 138545235
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138545006
N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138545112
5-methyl-N-[(2S)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]butan-2-yl]-1,2-oxazole-3-carboxamide
CID 138545265
N-[(1S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]-3-oxo-3-pyrrolidin-1-yl-propyl]-5-methyl-isoxazole-3-carboxamide
CID 138545047
N-[(1S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]-3-[(2S)-2-methyl-1-piperidyl]-3-oxo-propyl]-5-methyl-isoxazole-3-carboxamide
CID 138545211
N-[(1S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]-3-[(2S)-2-methyl-1-piperidyl]-3-oxo-propyl]-5-methyl-isoxazole-3-carboxamide
CID 138545277
N-[(1S)-1-[[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]-3-[(2S)-2-methyl-1-piperidyl]-3-oxo-propyl]-5-methyl-isoxazole-3-carboxamide
CID 138545349
methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
CID 87306668
[methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl] 2,2,2-trifluoroacetate
CID 87306669
N-[1-[1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethylamino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138545008
N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138545009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 158693771) is (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is CCN(CC)C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(C)cc2F)[nH]1.C[C@H](NC(=O)[C@@H](N)CC(=O)N1CCCC[C@@H]1C)c1ncc(-c2ccc(F)cc2F)[nH]1.C[C@H](NC(=O)[C@@H](N)CC(=O)N1CCC[C@@H]1c1ccccc1)c1ncc(-c2ccccc2F)[nH]1.Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3F)[nH]2)no1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N(C)C(C)C)NC(=O)CCC(C)C)[nH]2)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is IGRFZOZQZSEXNF-UQYPONAQSA-N. The full InChI is InChI=1S/C30H31FN6O4.C27H37FN4O3.2C26H38FN5O3.C25H28FN5O2.C21H27F2N5O2/c1-18-15-24(36-41-18)30(40)35-23(16-27(38)37-14-8-13-26(37)20-9-4-3-5-10-20)29(39)33-19(2)28-32-17-25(34-28)21-11-6-7-12-22(21)31;1-17(2)7-10-25(34)30-22(15-26(35)32-11-5-6-12-32)24(33)14-19(4)27-29-16-23(31-27)20-9-8-18(3)13-21(20)28;1-15(2)8-11-23(33)30-21(13-24(34)32(7)16(3)4)26(35)29-18(6)25-28-14-22(31-25)19-10-9-17(5)12-20(19)27;1-7-32(8-2)24(34)14-21(30-23(33)12-9-16(3)4)26(35)29-18(6)25-28-15-22(31-25)19-11-10-17(5)13-20(19)27;1-16(24-28-15-21(30-24)18-10-5-6-11-19(18)26)29-25(33)20(27)14-23(32)31-13-7-12-22(31)17-8-3-2-4-9-17;1-12-5-3-4-8-28(12)19(29)10-17(24)21(30)26-13(2)20-25-11-18(27-20)15-7-6-14(22)9-16(15)23/h3-7,9-12,15,17,19,23,26H,8,13-14,16H2,1-2H3,(H,32,34)(H,33,39)(H,35,40);8-9,13,16-17,19,22H,5-7,10-12,14-15H2,1-4H3,(H,29,31)(H,30,34);9-10,12,14-16,18,21H,8,11,13H2,1-7H3,(H,28,31)(H,29,35)(H,30,33);10-11,13,15-16,18,21H,7-9,12,14H2,1-6H3,(H,28,31)(H,29,35)(H,30,33);2-6,8-11,15-16,20,22H,7,12-14,27H2,1H3,(H,28,30)(H,29,33);6-7,9,11-13,17H,3-5,8,10,24H2,1-2H3,(H,25,27)(H,26,30)/t19-,23-,26+;19-,22+;2*18-,21-;16-,20-,22+;12-,13-,17-/m010000/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
(2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 2887.48 g/mol, XLogP of 22.65, 56 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-amino-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 158693771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).