2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one

C148H168N16O30S3 — CID 159081826

IUPAC2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one
SMILESC=S1(=O)CCC(O[C@@H](Cc2cc(C(C)(C)C(=O)O)c(=O)n3c(C)c(-c4ncco4)sc23)c2ccccc2OC)CC1.COc1ccccc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCCCC1.COc1ccccc1[C@H](Cc1cc(CCC#N)c(=O)n2c(C)c(-c3ncco3)oc12)OC1CCCCC1.COc1ccccc1[C@H](Cn1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)nc12)OC1CCCCC1.COc1ccccc1[C@H](Cn1cc(CC(=O)N2CCCC2)c(=O)n2c(C)c(-c3ncco3)nc12)OC1CCOCC1
InChIInChI=1S/C30H35N5O6.C30H34N2O7S2.C30H34N2O6S.C29H34N4O6.C29H31N3O5/c1-20-27(28-31-11-16-40-28)32-30-34(18-21(29(37)35(20)30)17-26(36)33-12-5-6-13-33)19-25(41-22-9-14-39-15-10-22)23-7-3-4-8-24(23)38-2;1-18-25(26-31-12-13-38-26)40-28-19(16-22(27(33)32(18)28)30(2,3)29(34)35)17-24(21-8-6-7-9-23(21)37-4)39-20-10-14-41(5,36)15-11-20;1-18-25(26-31-14-15-37-26)39-28-19(16-22(27(33)32(18)28)30(2,3)29(34)35)17-24(38-20-10-6-5-7-11-20)21-12-8-9-13-23(21)36-4;1-18-24(25-30-14-15-38-25)31-28-32(16-21(26(34)33(18)28)29(2,3)27(35)36)17-23(39-19-10-6-5-7-11-19)20-12-8-9-13-22(20)37-4;1-19-26(27-31-15-16-35-27)37-29-21(17-20(9-8-14-30)28(33)32(19)29)18-25(36-22-10-4-3-5-11-22)23-12-6-7-13-24(23)34-2/h3-4,7-8,11,16,18,22,25H,5-6,9-10,12-15,17,19H2,1-2H3;6-9,12-13,16,20,24H,5,10-11,14-15,17H2,1-4H3,(H,34,35);8-9,12-16,20,24H,5-7,10-11,17H2,1-4H3,(H,34,35);8-9,12-16,19,23H,5-7,10-11,17H2,1-4H3,(H,35,36);6-7,12-13,15-17,22,25H,3-5,8-11,18H2,1-2H3/t25-;20?,24-,41?;24-;23-;25-/m00000/s1
InChIKeyKAYKSHGEHWWSHW-OCCQWLEWSA-N
MW2747.25 g/mol
LogP25.65
Rot. Bonds45

About 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one

2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one (PubChem CID 159081826) has the molecular formula C148H168N16O30S3 and a molecular weight of 2747.25 g/mol. Its IUPAC name is 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one
PubChem CID159081826
Molecular FormulaC148H168N16O30S3
Molecular Weight2747.25 g/mol
Exact Mass2745.13
IUPAC Name2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one
SMILESC=S1(=O)CCC(O[C@@H](Cc2cc(C(C)(C)C(=O)O)c(=O)n3c(C)c(-c4ncco4)sc23)c2ccccc2OC)CC1.COc1ccccc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCCCC1.COc1ccccc1[C@H](Cc1cc(CCC#N)c(=O)n2c(C)c(-c3ncco3)oc12)OC1CCCCC1.COc1ccccc1[C@H](Cn1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)nc12)OC1CCCCC1.COc1ccccc1[C@H](Cn1cc(CC(=O)N2CCCC2)c(=O)n2c(C)c(-c3ncco3)nc12)OC1CCOCC1
InChIInChI=1S/C30H35N5O6.C30H34N2O7S2.C30H34N2O6S.C29H34N4O6.C29H31N3O5/c1-20-27(28-31-11-16-40-28)32-30-34(18-21(29(37)35(20)30)17-26(36)33-12-5-6-13-33)19-25(41-22-9-14-39-15-10-22)23-7-3-4-8-24(23)38-2;1-18-25(26-31-12-13-38-26)40-28-19(16-22(27(33)32(18)28)30(2,3)29(34)35)17-24(21-8-6-7-9-23(21)37-4)39-20-10-14-41(5,36)15-11-20;1-18-25(26-31-14-15-37-26)39-28-19(16-22(27(33)32(18)28)30(2,3)29(34)35)17-24(38-20-10-6-5-7-11-20)21-12-8-9-13-23(21)36-4;1-18-24(25-30-14-15-38-25)31-28-32(16-21(26(34)33(18)28)29(2,3)27(35)36)17-23(39-19-10-6-5-7-11-19)20-12-8-9-13-22(20)37-4;1-19-26(27-31-15-16-35-27)37-29-21(17-20(9-8-14-30)28(33)32(19)29)18-25(36-22-10-4-3-5-11-22)23-12-6-7-13-24(23)34-2/h3-4,7-8,11,16,18,22,25H,5-6,9-10,12-15,17,19H2,1-2H3;6-9,12-13,16,20,24H,5,10-11,14-15,17H2,1-4H3,(H,34,35);8-9,12-16,20,24H,5-7,10-11,17H2,1-4H3,(H,34,35);8-9,12-16,19,23H,5-7,10-11,17H2,1-4H3,(H,35,36);6-7,12-13,15-17,22,25H,3-5,8-11,18H2,1-2H3/t25-;20?,24-,41?;24-;23-;25-/m00000/s1
InChIKeyKAYKSHGEHWWSHW-OCCQWLEWSA-N
XLogP25.65
TPSA560.93 Ų
H-Bond Donors3
H-Bond Acceptors44
Rotatable Bonds45
Heavy Atoms197
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002747.25
LogP ≤ 525.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one (CID 159081826) is 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one is C=S1(=O)CCC(O[C@@H](Cc2cc(C(C)(C)C(=O)O)c(=O)n3c(C)c(-c4ncco4)sc23)c2ccccc2OC)CC1.COc1ccccc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCCCC1.COc1ccccc1[C@H](Cc1cc(CCC#N)c(=O)n2c(C)c(-c3ncco3)oc12)OC1CCCCC1.COc1ccccc1[C@H](Cn1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)nc12)OC1CCCCC1.COc1ccccc1[C@H](Cn1cc(CC(=O)N2CCCC2)c(=O)n2c(C)c(-c3ncco3)nc12)OC1CCOCC1.
What is the InChIKey of 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is KAYKSHGEHWWSHW-OCCQWLEWSA-N. The full InChI is InChI=1S/C30H35N5O6.C30H34N2O7S2.C30H34N2O6S.C29H34N4O6.C29H31N3O5/c1-20-27(28-31-11-16-40-28)32-30-34(18-21(29(37)35(20)30)17-26(36)33-12-5-6-13-33)19-25(41-22-9-14-39-15-10-22)23-7-3-4-8-24(23)38-2;1-18-25(26-31-12-13-38-26)40-28-19(16-22(27(33)32(18)28)30(2,3)29(34)35)17-24(21-8-6-7-9-23(21)37-4)39-20-10-14-41(5,36)15-11-20;1-18-25(26-31-14-15-37-26)39-28-19(16-22(27(33)32(18)28)30(2,3)29(34)35)17-24(38-20-10-6-5-7-11-20)21-12-8-9-13-23(21)36-4;1-18-24(25-30-14-15-38-25)31-28-32(16-21(26(34)33(18)28)29(2,3)27(35)36)17-23(39-19-10-6-5-7-11-19)20-12-8-9-13-22(20)37-4;1-19-26(27-31-15-16-35-27)37-29-21(17-20(9-8-14-30)28(33)32(19)29)18-25(36-22-10-4-3-5-11-22)23-12-6-7-13-24(23)34-2/h3-4,7-8,11,16,18,22,25H,5-6,9-10,12-15,17,19H2,1-2H3;6-9,12-13,16,20,24H,5,10-11,14-15,17H2,1-4H3,(H,34,35);8-9,12-16,20,24H,5-7,10-11,17H2,1-4H3,(H,34,35);8-9,12-16,19,23H,5-7,10-11,17H2,1-4H3,(H,35,36);6-7,12-13,15-17,22,25H,3-5,8-11,18H2,1-2H3/t25-;20?,24-,41?;24-;23-;25-/m00000/s1.
What are the key properties of 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one?
2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 2747.25 g/mol, XLogP of 25.65, 45 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxoimidazo[1,2-a]pyrimidin-6-yl]-2-methylpropanoic acid;3-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile;2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;2-[8-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid;8-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 159081826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).