(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C215H349N31O21 — CID 164998577

IUPAC(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESC=CCCn1ccnc1CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3nccn3CC(C)C)CC2)C1=O.CCCn1ccnc1CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1cccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1.Cc1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C27H47N5O2.C27H45N5O2.C27H40N4O3.4C27H43N3O3.C26H45N5O2/c1-19(2)15-23-26(33)32(14-10-28-23)24(16-20(3)4)27(34)30-11-7-22(8-12-30)17-25-29-9-13-31(25)18-21(5)6;1-6-7-12-30-15-10-29-25(30)19-22-8-13-31(14-9-22)27(34)24(18-21(4)5)32-16-11-28-23(26(32)33)17-20(2)3;1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;2*1-19(2)16-24-26(31)30(15-12-28-24)25(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-23-8-6-21(5)7-9-23;1-19(2)15-24-26(31)30(14-11-28-24)25(16-20(3)4)27(32)29-12-9-22(10-13-29)18-33-23-8-6-7-21(5)17-23;1-19(2)16-23-26(31)30(15-12-28-23)24(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-25-9-7-6-8-21(25)5;1-6-11-29-14-9-28-24(29)18-21-7-12-30(13-8-21)26(33)23(17-20(4)5)31-15-10-27-22(25(31)32)16-19(2)3/h9,13,19-24,28H,7-8,10-12,14-18H2,1-6H3;6,10,15,20-24,28H,1,7-9,11-14,16-19H2,2-5H3;6-9,19-21,23-24,29H,10-18H2,1-4H3;2*6-9,19-20,22,24-25,28H,10-18H2,1-5H3;6-8,17,19-20,22,24-25,28H,9-16,18H2,1-5H3;6-9,19-20,22-24,28H,10-18H2,1-5H3;9,14,19-23,27H,6-8,10-13,15-18H2,1-5H3/t3*23-,24-;3*24-,25-;23-,24-;22-,23-/m00000000/s1
InChIKeyHXBARRDAVRIQKZ-PKVNHMOGSA-N
MW3704.35 g/mol
LogP30.03
Rot. Bonds76

About (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 164998577) has the molecular formula C215H349N31O21 and a molecular weight of 3704.35 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID164998577
Molecular FormulaC215H349N31O21
Molecular Weight3704.35 g/mol
Exact Mass3701.72
IUPAC Name(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESC=CCCn1ccnc1CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3nccn3CC(C)C)CC2)C1=O.CCCn1ccnc1CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1cccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1.Cc1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C27H47N5O2.C27H45N5O2.C27H40N4O3.4C27H43N3O3.C26H45N5O2/c1-19(2)15-23-26(33)32(14-10-28-23)24(16-20(3)4)27(34)30-11-7-22(8-12-30)17-25-29-9-13-31(25)18-21(5)6;1-6-7-12-30-15-10-29-25(30)19-22-8-13-31(14-9-22)27(34)24(18-21(4)5)32-16-11-28-23(26(32)33)17-20(2)3;1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;2*1-19(2)16-24-26(31)30(15-12-28-24)25(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-23-8-6-21(5)7-9-23;1-19(2)15-24-26(31)30(14-11-28-24)25(16-20(3)4)27(32)29-12-9-22(10-13-29)18-33-23-8-6-7-21(5)17-23;1-19(2)16-23-26(31)30(15-12-28-23)24(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-25-9-7-6-8-21(25)5;1-6-11-29-14-9-28-24(29)18-21-7-12-30(13-8-21)26(33)23(17-20(4)5)31-15-10-27-22(25(31)32)16-19(2)3/h9,13,19-24,28H,7-8,10-12,14-18H2,1-6H3;6,10,15,20-24,28H,1,7-9,11-14,16-19H2,2-5H3;6-9,19-21,23-24,29H,10-18H2,1-4H3;2*6-9,19-20,22,24-25,28H,10-18H2,1-5H3;6-8,17,19-20,22,24-25,28H,9-16,18H2,1-5H3;6-9,19-20,22-24,28H,10-18H2,1-5H3;9,14,19-23,27H,6-8,10-13,15-18H2,1-5H3/t3*23-,24-;3*24-,25-;23-,24-;22-,23-/m00000000/s1
InChIKeyHXBARRDAVRIQKZ-PKVNHMOGSA-N
XLogP30.03
TPSA525.17 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds76
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003704.35
LogP ≤ 530.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Analyze (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 157893083
(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-2-yl]methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 158354139
(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 159062347
(3S)-1-[(2S)-1-[4-[(1-cyclopropyl-4,5-dimethylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(1-methyl-5-propylimidazol-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
CID 160202358
(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 160546344
CID 160912020
CID 160912020

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 164998577) is (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is C=CCCn1ccnc1CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(Cc3nccn3CC(C)C)CC2)C1=O.CCCn1ccnc1CC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1cccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)c1.Cc1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.
What is the InChIKey of (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is HXBARRDAVRIQKZ-PKVNHMOGSA-N. The full InChI is InChI=1S/C27H47N5O2.C27H45N5O2.C27H40N4O3.4C27H43N3O3.C26H45N5O2/c1-19(2)15-23-26(33)32(14-10-28-23)24(16-20(3)4)27(34)30-11-7-22(8-12-30)17-25-29-9-13-31(25)18-21(5)6;1-6-7-12-30-15-10-29-25(30)19-22-8-13-31(14-9-22)27(34)24(18-21(4)5)32-16-11-28-23(26(32)33)17-20(2)3;1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;2*1-19(2)16-24-26(31)30(15-12-28-24)25(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-23-8-6-21(5)7-9-23;1-19(2)15-24-26(31)30(14-11-28-24)25(16-20(3)4)27(32)29-12-9-22(10-13-29)18-33-23-8-6-7-21(5)17-23;1-19(2)16-23-26(31)30(15-12-28-23)24(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-25-9-7-6-8-21(25)5;1-6-11-29-14-9-28-24(29)18-21-7-12-30(13-8-21)26(33)23(17-20(4)5)31-15-10-27-22(25(31)32)16-19(2)3/h9,13,19-24,28H,7-8,10-12,14-18H2,1-6H3;6,10,15,20-24,28H,1,7-9,11-14,16-19H2,2-5H3;6-9,19-21,23-24,29H,10-18H2,1-4H3;2*6-9,19-20,22,24-25,28H,10-18H2,1-5H3;6-8,17,19-20,22,24-25,28H,9-16,18H2,1-5H3;6-9,19-20,22-24,28H,10-18H2,1-5H3;9,14,19-23,27H,6-8,10-13,15-18H2,1-5H3/t3*23-,24-;3*24-,25-;23-,24-;22-,23-/m00000000/s1.
What are the key properties of (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 3704.35 g/mol, XLogP of 30.03, 76 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[4-[(1-but-3-enylimidazol-2-yl)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-[[1-(2-methylpropyl)imidazol-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-propylimidazol-2-yl)methyl]piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 164998577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).