(3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C234H390N36O23 — CID 158714071

IUPAC(3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(=O)N1CCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3nccn3C)CC2)C(=O)[C@@H]1CC(C)C.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C(C)Oc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CCc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3cccnc3)CC2)C1=O.CCOC(=O)CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.CCn1c(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)nc(C)c1C.COCCN1CCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3nccn3C)CC2)C(=O)[C@@H]1CC(C)C.Cc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C)c1C
InChIInChI=1S/C27H47N5O3.C27H47N5O2.C27H43N3O3.C27H43N3O2.C26H43N5O3.C26H45N5O2.C26H41N3O2.C25H40N4O2.C23H41N3O4/c1-20(2)17-23-27(34)32(14-13-30(23)15-16-35-6)24(18-21(3)4)26(33)31-10-7-22(8-11-31)19-25-28-9-12-29(25)5;1-8-31-21(7)20(6)29-25(31)17-22-9-12-30(13-10-22)27(34)24(16-19(4)5)32-14-11-28-23(26(32)33)15-18(2)3;1-19(2)17-24-26(31)30(16-13-28-24)25(18-20(3)4)27(32)29-14-11-22(12-15-29)21(5)33-23-9-7-6-8-10-23;1-20(2)18-24-26(31)30(17-14-28-24)25(19-21(3)4)27(32)29-15-12-23(13-16-29)11-10-22-8-6-5-7-9-22;1-18(2)15-22(31-14-13-30(20(5)32)23(26(31)34)16-19(3)4)25(33)29-10-7-21(8-11-29)17-24-27-9-12-28(24)6;1-17(2)14-22-25(32)31(13-10-27-22)23(15-18(3)4)26(33)30-11-8-21(9-12-30)16-24-28-19(5)20(6)29(24)7;1-19(2)16-23-25(30)29(15-12-27-23)24(17-20(3)4)26(31)28-13-10-22(11-14-28)18-21-8-6-5-7-9-21;1-18(2)14-22-24(30)29(13-10-27-22)23(15-19(3)4)25(31)28-11-7-20(8-12-28)16-21-6-5-9-26-17-21;1-6-30-21(27)15-18-7-10-25(11-8-18)23(29)20(14-17(4)5)26-12-9-24-19(22(26)28)13-16(2)3/h9,12,20-24H,7-8,10-11,13-19H2,1-6H3;18-19,22-24,28H,8-17H2,1-7H3;6-10,19-22,24-25,28H,11-18H2,1-5H3;5-9,20-21,23-25,28H,10-19H2,1-4H3;9,12,18-19,21-23H,7-8,10-11,13-17H2,1-6H3;17-18,21-23,27H,8-16H2,1-7H3;5-9,19-20,22-24,27H,10-18H2,1-4H3;5-6,9,17-20,22-23,27H,7-8,10-16H2,1-4H3;16-20,24H,6-15H2,1-5H3/t2*23-,24-;21?,24-,25-;24-,25-;2*22-,23-;23-,24-;22-,23-;19-,20-/m000000000/s1
InChIKeyIJBZFCHJZMZMDN-FUNQRCEMSA-N
MW4075.92 g/mol
LogP29.55
Rot. Bonds79

About (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 158714071) has the molecular formula C234H390N36O23 and a molecular weight of 4075.92 g/mol. Its IUPAC name is (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID158714071
Molecular FormulaC234H390N36O23
Molecular Weight4075.92 g/mol
Exact Mass4073.05
IUPAC Name(3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(=O)N1CCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3nccn3C)CC2)C(=O)[C@@H]1CC(C)C.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C(C)Oc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CCc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3cccnc3)CC2)C1=O.CCOC(=O)CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.CCn1c(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)nc(C)c1C.COCCN1CCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3nccn3C)CC2)C(=O)[C@@H]1CC(C)C.Cc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C)c1C
InChIInChI=1S/C27H47N5O3.C27H47N5O2.C27H43N3O3.C27H43N3O2.C26H43N5O3.C26H45N5O2.C26H41N3O2.C25H40N4O2.C23H41N3O4/c1-20(2)17-23-27(34)32(14-13-30(23)15-16-35-6)24(18-21(3)4)26(33)31-10-7-22(8-11-31)19-25-28-9-12-29(25)5;1-8-31-21(7)20(6)29-25(31)17-22-9-12-30(13-10-22)27(34)24(16-19(4)5)32-14-11-28-23(26(32)33)15-18(2)3;1-19(2)17-24-26(31)30(16-13-28-24)25(18-20(3)4)27(32)29-14-11-22(12-15-29)21(5)33-23-9-7-6-8-10-23;1-20(2)18-24-26(31)30(17-14-28-24)25(19-21(3)4)27(32)29-15-12-23(13-16-29)11-10-22-8-6-5-7-9-22;1-18(2)15-22(31-14-13-30(20(5)32)23(26(31)34)16-19(3)4)25(33)29-10-7-21(8-11-29)17-24-27-9-12-28(24)6;1-17(2)14-22-25(32)31(13-10-27-22)23(15-18(3)4)26(33)30-11-8-21(9-12-30)16-24-28-19(5)20(6)29(24)7;1-19(2)16-23-25(30)29(15-12-27-23)24(17-20(3)4)26(31)28-13-10-22(11-14-28)18-21-8-6-5-7-9-21;1-18(2)14-22-24(30)29(13-10-27-22)23(15-19(3)4)25(31)28-11-7-20(8-12-28)16-21-6-5-9-26-17-21;1-6-30-21(27)15-18-7-10-25(11-8-18)23(29)20(14-17(4)5)26-12-9-24-19(22(26)28)13-16(2)3/h9,12,20-24H,7-8,10-11,13-19H2,1-6H3;18-19,22-24,28H,8-17H2,1-7H3;6-10,19-22,24-25,28H,11-18H2,1-5H3;5-9,20-21,23-25,28H,10-19H2,1-4H3;9,12,18-19,21-23H,7-8,10-11,13-17H2,1-6H3;17-18,21-23,27H,8-16H2,1-7H3;5-9,19-20,22-24,27H,10-18H2,1-4H3;5-6,9,17-20,22-23,27H,7-8,10-16H2,1-4H3;16-20,24H,6-15H2,1-5H3/t2*23-,24-;21?,24-,25-;24-,25-;2*22-,23-;23-,24-;22-,23-;19-,20-/m000000000/s1
InChIKeyIJBZFCHJZMZMDN-FUNQRCEMSA-N
XLogP29.55
TPSA602.27 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds79
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004075.92
LogP ≤ 529.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

Analyze (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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What is the IUPAC name of (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 158714071) is (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(=O)N1CCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3nccn3C)CC2)C(=O)[C@@H]1CC(C)C.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(C(C)Oc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CCc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3ccccc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3cccnc3)CC2)C1=O.CCOC(=O)CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.CCn1c(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)nc(C)c1C.COCCN1CCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3nccn3C)CC2)C(=O)[C@@H]1CC(C)C.Cc1nc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)n(C)c1C.
What is the InChIKey of (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is IJBZFCHJZMZMDN-FUNQRCEMSA-N. The full InChI is InChI=1S/C27H47N5O3.C27H47N5O2.C27H43N3O3.C27H43N3O2.C26H43N5O3.C26H45N5O2.C26H41N3O2.C25H40N4O2.C23H41N3O4/c1-20(2)17-23-27(34)32(14-13-30(23)15-16-35-6)24(18-21(3)4)26(33)31-10-7-22(8-11-31)19-25-28-9-12-29(25)5;1-8-31-21(7)20(6)29-25(31)17-22-9-12-30(13-10-22)27(34)24(16-19(4)5)32-14-11-28-23(26(32)33)15-18(2)3;1-19(2)17-24-26(31)30(16-13-28-24)25(18-20(3)4)27(32)29-14-11-22(12-15-29)21(5)33-23-9-7-6-8-10-23;1-20(2)18-24-26(31)30(17-14-28-24)25(19-21(3)4)27(32)29-15-12-23(13-16-29)11-10-22-8-6-5-7-9-22;1-18(2)15-22(31-14-13-30(20(5)32)23(26(31)34)16-19(3)4)25(33)29-10-7-21(8-11-29)17-24-27-9-12-28(24)6;1-17(2)14-22-25(32)31(13-10-27-22)23(15-18(3)4)26(33)30-11-8-21(9-12-30)16-24-28-19(5)20(6)29(24)7;1-19(2)16-23-25(30)29(15-12-27-23)24(17-20(3)4)26(31)28-13-10-22(11-14-28)18-21-8-6-5-7-9-21;1-18(2)14-22-24(30)29(13-10-27-22)23(15-19(3)4)25(31)28-11-7-20(8-12-28)16-21-6-5-9-26-17-21;1-6-30-21(27)15-18-7-10-25(11-8-18)23(29)20(14-17(4)5)26-12-9-24-19(22(26)28)13-16(2)3/h9,12,20-24H,7-8,10-11,13-19H2,1-6H3;18-19,22-24,28H,8-17H2,1-7H3;6-10,19-22,24-25,28H,11-18H2,1-5H3;5-9,20-21,23-25,28H,10-19H2,1-4H3;9,12,18-19,21-23H,7-8,10-11,13-17H2,1-6H3;17-18,21-23,27H,8-16H2,1-7H3;5-9,19-20,22-24,27H,10-18H2,1-4H3;5-6,9,17-20,22-23,27H,7-8,10-16H2,1-4H3;16-20,24H,6-15H2,1-5H3/t2*23-,24-;21?,24-,25-;24-,25-;2*22-,23-;23-,24-;22-,23-;19-,20-/m000000000/s1.
What are the key properties of (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 4075.92 g/mol, XLogP of 29.55, 79 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(1-ethyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;ethyl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate;(3S)-4-(2-methoxyethyl)-1-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-oxo-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 158714071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).