methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H32N4O6 — CID 26226746

IUPACmethyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@H](O)CO)cnc2n1CCCc1ccccc1
InChIInChI=1S/C26H32N4O6/c1-35-26(34)23-22(29-25(33)18-9-11-36-16-18)21-12-19(27-14-20(32)15-31)13-28-24(21)30(23)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,18,20,27,31-32H,5,8-11,14-16H2,1H3,(H,29,33)/t18-,20-/m0/s1
InChIKeyOAYBJGAMJAZNEN-ICSRJNTNSA-N
MW496.56 g/mol
LogP2.20
Rot. Bonds11

About methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26226746) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26226746
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Namemethyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@H](O)CO)cnc2n1CCCc1ccccc1
InChIInChI=1S/C26H32N4O6/c1-35-26(34)23-22(29-25(33)18-9-11-36-16-18)21-12-19(27-14-20(32)15-31)13-28-24(21)30(23)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,18,20,27,31-32H,5,8-11,14-16H2,1H3,(H,29,33)/t18-,20-/m0/s1
InChIKeyOAYBJGAMJAZNEN-ICSRJNTNSA-N
XLogP2.20
TPSA134.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163664
methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26144285
methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26227209
methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118759041
methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 98307248
methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161282
methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161165
methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26141145
methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159753
methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159214
methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163008
methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135919

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26226746) is methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@H](O)CO)cnc2n1CCCc1ccccc1.
What is the InChIKey of methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is OAYBJGAMJAZNEN-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-35-26(34)23-22(29-25(33)18-9-11-36-16-18)21-12-19(27-14-20(32)15-31)13-28-24(21)30(23)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,18,20,27,31-32H,5,8-11,14-16H2,1H3,(H,29,33)/t18-,20-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26226746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).