dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate

C60H65F3K2N8O21S2 — CID 158218329

IUPACdipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate
SMILESCO.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(=O)N1CCC(O)CC1)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(=O)N1CCC(OC(=O)C(F)(F)F)CC1)c1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C30H29F3N4O9S.C28H30N4O8S.CH2O3.CH4O.2K.H/c1-16-20-23(38)37(29(2,3)25(39)40)27(42)36(24(20)47-21(16)22-34-11-14-44-22)15-19(17-7-5-4-6-8-17)46-28(43)35-12-9-18(10-13-35)45-26(41)30(31,32)33;1-16-20-23(34)32(28(2,3)25(35)36)26(37)31(24(20)41-21(16)22-29-11-14-39-22)15-19(17-7-5-4-6-8-17)40-27(38)30-12-9-18(33)10-13-30;2-1-4-3;1-2;;;/h4-8,11,14,18-19H,9-10,12-13,15H2,1-3H3,(H,39,40);4-8,11,14,18-19,33H,9-10,12-13,15H2,1-3H3,(H,35,36);1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1/t2*19-;;;;;/m00...../s1
InChIKeyVRPSPTDBBUVHFU-HHWJWLSRSA-M
MW1433.54 g/mol
LogP-0.04
Rot. Bonds16

About dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate

dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate (PubChem CID 158218329) has the molecular formula C60H65F3K2N8O21S2 and a molecular weight of 1433.54 g/mol. Its IUPAC name is dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate.

Molecular Properties

Compound Namedipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate
PubChem CID158218329
Molecular FormulaC60H65F3K2N8O21S2
Molecular Weight1433.54 g/mol
Exact Mass1432.29
IUPAC Namedipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate
SMILESCO.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(=O)N1CCC(O)CC1)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(=O)N1CCC(OC(=O)C(F)(F)F)CC1)c1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C30H29F3N4O9S.C28H30N4O8S.CH2O3.CH4O.2K.H/c1-16-20-23(38)37(29(2,3)25(39)40)27(42)36(24(20)47-21(16)22-34-11-14-44-22)15-19(17-7-5-4-6-8-17)46-28(43)35-12-9-18(10-13-35)45-26(41)30(31,32)33;1-16-20-23(34)32(28(2,3)25(35)36)26(37)31(24(20)41-21(16)22-29-11-14-39-22)15-19(17-7-5-4-6-8-17)40-27(38)30-12-9-18(33)10-13-30;2-1-4-3;1-2;;;/h4-8,11,14,18-19H,9-10,12-13,15H2,1-3H3,(H,39,40);4-8,11,14,18-19,33H,9-10,12-13,15H2,1-3H3,(H,35,36);1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1/t2*19-;;;;;/m00...../s1
InChIKeyVRPSPTDBBUVHFU-HHWJWLSRSA-M
XLogP-0.04
TPSA389.86 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001433.54
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate with MolForge

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Related Compounds

2-methyl-2-[5-methyl-1-[(2R)-2-(oxan-4-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89556911
2-methyl-2-[5-methyl-1-[(2S)-2-(oxan-4-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89556912
2-[1-[(2S)-2-(4-fluorophenoxy)-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557033
2-[1-[2-(4-Fluorophenoxy)-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557034
2-[1-[(2R)-2-(4-fluorophenoxy)-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557053
2-Methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89557312
2-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557525
2-[1-[(2S)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557526
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89557823
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-5,5,5-trifluoro-2-phenylpentyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89564346
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-5,5,5-trifluoro-2-phenylpentyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89564348
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89564457

Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate?
The IUPAC name of dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate (CID 158218329) is dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate.
What is the SMILES notation for dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate?
The canonical SMILES for dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate is CO.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(=O)N1CCC(O)CC1)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(=O)N1CCC(OC(=O)C(F)(F)F)CC1)c1ccccc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate?
The InChIKey is VRPSPTDBBUVHFU-HHWJWLSRSA-M. The full InChI is InChI=1S/C30H29F3N4O9S.C28H30N4O8S.CH2O3.CH4O.2K.H/c1-16-20-23(38)37(29(2,3)25(39)40)27(42)36(24(20)47-21(16)22-34-11-14-44-22)15-19(17-7-5-4-6-8-17)46-28(43)35-12-9-18(10-13-35)45-26(41)30(31,32)33;1-16-20-23(34)32(28(2,3)25(35)36)26(37)31(24(20)41-21(16)22-29-11-14-39-22)15-19(17-7-5-4-6-8-17)40-27(38)30-12-9-18(33)10-13-30;2-1-4-3;1-2;;;/h4-8,11,14,18-19H,9-10,12-13,15H2,1-3H3,(H,39,40);4-8,11,14,18-19,33H,9-10,12-13,15H2,1-3H3,(H,35,36);1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1/t2*19-;;;;;/m00...../s1.
What are the key properties of dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate?
dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate has a molecular weight of 1433.54 g/mol, XLogP of -0.04, 16 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;hydride;2-[1-[(2R)-2-(4-hydroxypiperidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;methanol;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-[4-(2,2,2-trifluoroacetyl)oxypiperidine-1-carbonyl]oxyethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;oxido formate is sourced from PubChem (CID 158218329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).