methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H31N3O5 — CID 131738320

IUPACmethyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](COCc1cc(C)cc(-n2c(C)ccc2C)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O5/c1-14-10-17(23-19(11-14)25-15(2)8-9-16(25)3)12-29-13-18(20(26)28-7)24-21(27)30-22(4,5)6/h8-11,18H,12-13H2,1-7H3,(H,24,27)/t18-/m0/s1
InChIKeyJEELAKFAGYNWKX-SFHVURJKSA-N
MW417.51 g/mol
LogP3.38
Rot. Bonds7

About methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 131738320) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID131738320
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Namemethyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](COCc1cc(C)cc(-n2c(C)ccc2C)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O5/c1-14-10-17(23-19(11-14)25-15(2)8-9-16(25)3)12-29-13-18(20(26)28-7)24-21(27)30-22(4,5)6/h8-11,18H,12-13H2,1-7H3,(H,24,27)/t18-/m0/s1
InChIKeyJEELAKFAGYNWKX-SFHVURJKSA-N
XLogP3.38
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 131738320) is methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](COCc1cc(C)cc(-n2c(C)ccc2C)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JEELAKFAGYNWKX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-14-10-17(23-19(11-14)25-15(2)8-9-16(25)3)12-29-13-18(20(26)28-7)24-21(27)30-22(4,5)6/h8-11,18H,12-13H2,1-7H3,(H,24,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 417.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 131738320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).