methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate

C23H27N5O6 — CID 90045499

IUPACmethyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27N5O6/c1-23(2,3)33-22(31)27-11-5-6-15(27)13-28-17-8-7-14(20(30)32-4)12-16(17)25-21(28)26-19(29)18-9-10-24-34-18/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,25,26,29)/t15-/m1/s1
InChIKeyFWDMZEOYUIPHNX-OAHLLOKOSA-N
MW469.50 g/mol
LogP3.46
Rot. Bonds5

About methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate

methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate (PubChem CID 90045499) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate
PubChem CID90045499
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Namemethyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27N5O6/c1-23(2,3)33-22(31)27-11-5-6-15(27)13-28-17-8-7-14(20(30)32-4)12-16(17)25-21(28)26-19(29)18-9-10-24-34-18/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,25,26,29)/t15-/m1/s1
InChIKeyFWDMZEOYUIPHNX-OAHLLOKOSA-N
XLogP3.46
TPSA128.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate (CID 90045499) is methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2C[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate?
The InChIKey is FWDMZEOYUIPHNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-23(2,3)33-22(31)27-11-5-6-15(27)13-28-17-8-7-14(20(30)32-4)12-16(17)25-21(28)26-19(29)18-9-10-24-34-18/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,25,26,29)/t15-/m1/s1.
What are the key properties of methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate?
methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate is sourced from PubChem (CID 90045499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).