ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate

C23H28N6O4S — CID 124584984

IUPACethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2c2cc(C)nc(-n3ccnc3)n2)n1
InChIInChI=1S/C23H28N6O4S/c1-6-32-20(30)17-12-34-19(26-17)15-7-9-29(22(31)33-23(3,4)5)18(15)16-11-14(2)25-21(27-16)28-10-8-24-13-28/h8,10-13,15,18H,6-7,9H2,1-5H3/t15-,18+/m0/s1
InChIKeyZXEDPOBJXKDNLS-MAUKXSAKSA-N
MW484.58 g/mol
LogP4.07
Rot. Bonds5

About ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 124584984) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate
PubChem CID124584984
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Nameethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2c2cc(C)nc(-n3ccnc3)n2)n1
InChIInChI=1S/C23H28N6O4S/c1-6-32-20(30)17-12-34-19(26-17)15-7-9-29(22(31)33-23(3,4)5)18(15)16-11-14(2)25-21(27-16)28-10-8-24-13-28/h8,10-13,15,18H,6-7,9H2,1-5H3/t15-,18+/m0/s1
InChIKeyZXEDPOBJXKDNLS-MAUKXSAKSA-N
XLogP4.07
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate (CID 124584984) is ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2c2cc(C)nc(-n3ccnc3)n2)n1.
What is the InChIKey of ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZXEDPOBJXKDNLS-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-6-32-20(30)17-12-34-19(26-17)15-7-9-29(22(31)33-23(3,4)5)18(15)16-11-14(2)25-21(27-16)28-10-8-24-13-28/h8,10-13,15,18H,6-7,9H2,1-5H3/t15-,18+/m0/s1.
What are the key properties of ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 124584984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).