diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

C37H50N6O10 — CID 159481285

IUPACdiethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n([C@@H](C)CN)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@@H](C)CNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C21H29N3O6.C16H21N3O4/c1-7-28-18(25)15-10-9-14-11-16(19(26)29-8-2)24(17(14)23-15)13(3)12-22-20(27)30-21(4,5)6;1-4-22-15(20)12-7-6-11-8-13(16(21)23-5-2)19(10(3)9-17)14(11)18-12/h9-11,13H,7-8,12H2,1-6H3,(H,22,27);6-8,10H,4-5,9,17H2,1-3H3/t13-;10-/m00/s1
InChIKeyLXANGKLNTUENOG-RFSNLKLESA-N
MW738.84 g/mol
LogP5.38
Rot. Bonds13

About diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (PubChem CID 159481285) has the molecular formula C37H50N6O10 and a molecular weight of 738.84 g/mol. Its IUPAC name is diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
PubChem CID159481285
Molecular FormulaC37H50N6O10
Molecular Weight738.84 g/mol
Exact Mass738.36
IUPAC Namediethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n([C@@H](C)CN)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@@H](C)CNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C21H29N3O6.C16H21N3O4/c1-7-28-18(25)15-10-9-14-11-16(19(26)29-8-2)24(17(14)23-15)13(3)12-22-20(27)30-21(4,5)6;1-4-22-15(20)12-7-6-11-8-13(16(21)23-5-2)19(10(3)9-17)14(11)18-12/h9-11,13H,7-8,12H2,1-6H3,(H,22,27);6-8,10H,4-5,9,17H2,1-3H3/t13-;10-/m00/s1
InChIKeyLXANGKLNTUENOG-RFSNLKLESA-N
XLogP5.38
TPSA205.19 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.84
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate with MolForge

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Related Compounds

1-{1-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid methyl ester
CID 44293816
benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127048035
5-{5-Methyl-2-[(pyridin-4-ylmethyl)-carbamoyl]-3H-imidazol-4-yl}-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid ethyl ester
CID 66989117
US8785489, ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]-1H-imidazol-4-yl}-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 66989565
methyl 5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899405
benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127045648
methyl 3-(acetylamino)-5-[(1-acetyl-4-piperidinyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160110
methyl 3-(benzoylamino)-1-(tetrahydro-2-furanylmethyl)-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163724
methyl 3-(benzoylamino)-5-(isopropylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164009
methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26224912
methyl 5-(benzylamino)-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164339
Methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 22965703

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (CID 159481285) is diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@@H](C)CN)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@@H](C)CNC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The InChIKey is LXANGKLNTUENOG-RFSNLKLESA-N. The full InChI is InChI=1S/C21H29N3O6.C16H21N3O4/c1-7-28-18(25)15-10-9-14-11-16(19(26)29-8-2)24(17(14)23-15)13(3)12-22-20(27)30-21(4,5)6;1-4-22-15(20)12-7-6-11-8-13(16(21)23-5-2)19(10(3)9-17)14(11)18-12/h9-11,13H,7-8,12H2,1-6H3,(H,22,27);6-8,10H,4-5,9,17H2,1-3H3/t13-;10-/m00/s1.
What are the key properties of diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate has a molecular weight of 738.84 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 159481285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).