(2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide

C235H276ClN33O40S2 — CID 158954217

IUPAC(2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide
SMILESCC(COc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCN(c3ccccc3)CC2)cc1)C1CCCCC1.Cn1cncc1COc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCN(c3ccccc3)CC2)cc1.O=C(NCc1ccc(OCCC2CCCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCCC2CCCCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2cn(-c3ccccc3)nn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2csc(-c3ccccc3)n2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2nc3ccccc3s2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2nccn2Cc2ccc(Cl)cc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C32H34ClN5O5.C31H32N4O5S.C30H32N6O5.C30H41N3O5.C29H30N4O5S.C29H39N3O5.C28H37N3O5.C26H31N5O5/c33-25-10-6-24(7-11-25)21-38-15-14-34-28(38)22-43-27-12-8-23(9-13-27)20-35-31(41)29(39)30(40)32(42)37-18-16-36(17-19-37)26-4-2-1-3-5-26;36-27(28(37)31(39)35-17-15-34(16-18-35)25-9-5-2-6-10-25)29(38)32-19-22-11-13-26(14-12-22)40-20-24-21-41-30(33-24)23-7-3-1-4-8-23;37-27(28(38)30(40)35-17-15-34(16-18-35)24-7-3-1-4-8-24)29(39)31-19-22-11-13-26(14-12-22)41-21-23-20-36(33-32-23)25-9-5-2-6-10-25;1-22(24-8-4-2-5-9-24)21-38-26-14-12-23(13-15-26)20-31-29(36)27(34)28(35)30(37)33-18-16-32(17-19-33)25-10-6-3-7-11-25;34-26(27(35)29(37)33-16-14-32(15-17-33)21-6-2-1-3-7-21)28(36)30-18-20-10-12-22(13-11-20)38-19-25-31-23-8-4-5-9-24(23)39-25;33-26(27(34)29(36)32-18-16-31(17-19-32)24-9-5-2-6-10-24)28(35)30-21-23-11-13-25(14-12-23)37-20-15-22-7-3-1-4-8-22;32-25(26(33)28(35)31-17-15-30(16-18-31)23-8-2-1-3-9-23)27(34)29-20-22-10-12-24(13-11-22)36-19-14-21-6-4-5-7-21;1-29-18-27-16-21(29)17-36-22-9-7-19(8-10-22)15-28-25(34)23(32)24(33)26(35)31-13-11-30(12-14-31)20-5-3-2-4-6-20/h1-15,29-30,39-40H,16-22H2,(H,35,41);1-14,21,27-28,36-37H,15-20H2,(H,32,38);1-14,20,27-28,37-38H,15-19,21H2,(H,31,39);3,6-7,10-15,22,24,27-28,34-35H,2,4-5,8-9,16-21H2,1H3,(H,31,36);1-13,26-27,34-35H,14-19H2,(H,30,36);2,5-6,9-14,22,26-27,33-34H,1,3-4,7-8,15-21H2,(H,30,35);1-3,8-13,21,25-26,32-33H,4-7,14-20H2,(H,29,34);2-10,16,18,23-24,32-33H,11-15,17H2,1H3,(H,28,34)/t29-,30-;2*27-,28-;22?,27-,28-;2*26-,27-;25-,26-;23-,24-/m11111111/s1
InChIKeyJLUQAAYHMWNOGU-BXUFUNLDSA-N
MW4302.57 g/mol
LogP18.73
Rot. Bonds79

About (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide

(2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide (PubChem CID 158954217) has the molecular formula C235H276ClN33O40S2 and a molecular weight of 4302.57 g/mol. Its IUPAC name is (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide
PubChem CID158954217
Molecular FormulaC235H276ClN33O40S2
Molecular Weight4302.57 g/mol
Exact Mass4298.97
IUPAC Name(2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide
SMILESCC(COc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCN(c3ccccc3)CC2)cc1)C1CCCCC1.Cn1cncc1COc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCN(c3ccccc3)CC2)cc1.O=C(NCc1ccc(OCCC2CCCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCCC2CCCCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2cn(-c3ccccc3)nn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2csc(-c3ccccc3)n2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2nc3ccccc3s2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2nccn2Cc2ccc(Cl)cc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C32H34ClN5O5.C31H32N4O5S.C30H32N6O5.C30H41N3O5.C29H30N4O5S.C29H39N3O5.C28H37N3O5.C26H31N5O5/c33-25-10-6-24(7-11-25)21-38-15-14-34-28(38)22-43-27-12-8-23(9-13-27)20-35-31(41)29(39)30(40)32(42)37-18-16-36(17-19-37)26-4-2-1-3-5-26;36-27(28(37)31(39)35-17-15-34(16-18-35)25-9-5-2-6-10-25)29(38)32-19-22-11-13-26(14-12-22)40-20-24-21-41-30(33-24)23-7-3-1-4-8-23;37-27(28(38)30(40)35-17-15-34(16-18-35)24-7-3-1-4-8-24)29(39)31-19-22-11-13-26(14-12-22)41-21-23-20-36(33-32-23)25-9-5-2-6-10-25;1-22(24-8-4-2-5-9-24)21-38-26-14-12-23(13-15-26)20-31-29(36)27(34)28(35)30(37)33-18-16-32(17-19-33)25-10-6-3-7-11-25;34-26(27(35)29(37)33-16-14-32(15-17-33)21-6-2-1-3-7-21)28(36)30-18-20-10-12-22(13-11-20)38-19-25-31-23-8-4-5-9-24(23)39-25;33-26(27(34)29(36)32-18-16-31(17-19-32)24-9-5-2-6-10-24)28(35)30-21-23-11-13-25(14-12-23)37-20-15-22-7-3-1-4-8-22;32-25(26(33)28(35)31-17-15-30(16-18-31)23-8-2-1-3-9-23)27(34)29-20-22-10-12-24(13-11-22)36-19-14-21-6-4-5-7-21;1-29-18-27-16-21(29)17-36-22-9-7-19(8-10-22)15-28-25(34)23(32)24(33)26(35)31-13-11-30(12-14-31)20-5-3-2-4-6-20/h1-15,29-30,39-40H,16-22H2,(H,35,41);1-14,21,27-28,36-37H,15-20H2,(H,32,38);1-14,20,27-28,37-38H,15-19,21H2,(H,31,39);3,6-7,10-15,22,24,27-28,34-35H,2,4-5,8-9,16-21H2,1H3,(H,31,36);1-13,26-27,34-35H,14-19H2,(H,30,36);2,5-6,9-14,22,26-27,33-34H,1,3-4,7-8,15-21H2,(H,30,35);1-3,8-13,21,25-26,32-33H,4-7,14-20H2,(H,29,34);2-10,16,18,23-24,32-33H,11-15,17H2,1H3,(H,28,34)/t29-,30-;2*27-,28-;22?,27-,28-;2*26-,27-;25-,26-;23-,24-/m11111111/s1
InChIKeyJLUQAAYHMWNOGU-BXUFUNLDSA-N
XLogP18.73
TPSA910.85 Ų
H-Bond Donors24
H-Bond Acceptors59
Rotatable Bonds79
Heavy Atoms311
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004302.57
LogP ≤ 518.73
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1059

Analyze (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide?
The IUPAC name of (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide (CID 158954217) is (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide.
What is the SMILES notation for (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide?
The canonical SMILES for (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide is CC(COc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCN(c3ccccc3)CC2)cc1)C1CCCCC1.Cn1cncc1COc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCN(c3ccccc3)CC2)cc1.O=C(NCc1ccc(OCCC2CCCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCCC2CCCCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2cn(-c3ccccc3)nn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2csc(-c3ccccc3)n2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2nc3ccccc3s2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.O=C(NCc1ccc(OCc2nccn2Cc2ccc(Cl)cc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide?
The InChIKey is JLUQAAYHMWNOGU-BXUFUNLDSA-N. The full InChI is InChI=1S/C32H34ClN5O5.C31H32N4O5S.C30H32N6O5.C30H41N3O5.C29H30N4O5S.C29H39N3O5.C28H37N3O5.C26H31N5O5/c33-25-10-6-24(7-11-25)21-38-15-14-34-28(38)22-43-27-12-8-23(9-13-27)20-35-31(41)29(39)30(40)32(42)37-18-16-36(17-19-37)26-4-2-1-3-5-26;36-27(28(37)31(39)35-17-15-34(16-18-35)25-9-5-2-6-10-25)29(38)32-19-22-11-13-26(14-12-22)40-20-24-21-41-30(33-24)23-7-3-1-4-8-23;37-27(28(38)30(40)35-17-15-34(16-18-35)24-7-3-1-4-8-24)29(39)31-19-22-11-13-26(14-12-22)41-21-23-20-36(33-32-23)25-9-5-2-6-10-25;1-22(24-8-4-2-5-9-24)21-38-26-14-12-23(13-15-26)20-31-29(36)27(34)28(35)30(37)33-18-16-32(17-19-33)25-10-6-3-7-11-25;34-26(27(35)29(37)33-16-14-32(15-17-33)21-6-2-1-3-7-21)28(36)30-18-20-10-12-22(13-11-20)38-19-25-31-23-8-4-5-9-24(23)39-25;33-26(27(34)29(36)32-18-16-31(17-19-32)24-9-5-2-6-10-24)28(35)30-21-23-11-13-25(14-12-23)37-20-15-22-7-3-1-4-8-22;32-25(26(33)28(35)31-17-15-30(16-18-31)23-8-2-1-3-9-23)27(34)29-20-22-10-12-24(13-11-22)36-19-14-21-6-4-5-7-21;1-29-18-27-16-21(29)17-36-22-9-7-19(8-10-22)15-28-25(34)23(32)24(33)26(35)31-13-11-30(12-14-31)20-5-3-2-4-6-20/h1-15,29-30,39-40H,16-22H2,(H,35,41);1-14,21,27-28,36-37H,15-20H2,(H,32,38);1-14,20,27-28,37-38H,15-19,21H2,(H,31,39);3,6-7,10-15,22,24,27-28,34-35H,2,4-5,8-9,16-21H2,1H3,(H,31,36);1-13,26-27,34-35H,14-19H2,(H,30,36);2,5-6,9-14,22,26-27,33-34H,1,3-4,7-8,15-21H2,(H,30,35);1-3,8-13,21,25-26,32-33H,4-7,14-20H2,(H,29,34);2-10,16,18,23-24,32-33H,11-15,17H2,1H3,(H,28,34)/t29-,30-;2*27-,28-;22?,27-,28-;2*26-,27-;25-,26-;23-,24-/m11111111/s1.
What are the key properties of (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide?
(2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide has a molecular weight of 4302.57 g/mol, XLogP of 18.73, 79 rotatable bonds, 24 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-[[1-[(4-chlorophenyl)methyl]imidazol-2-yl]methoxy]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclohexylpropoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-N-[[4-(2-cyclopentylethoxy)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]butanamide is sourced from PubChem (CID 158954217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).