methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H32N4O4 — CID 26227680

IUPACmethyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC[C@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1
InChIInChI=1S/C25H32N4O4/c1-5-17(2)27-19-14-20-22(28-21(30)16-32-3)23(25(31)33-4)29(24(20)26-15-19)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,28,30)/t17-/m0/s1
InChIKeyYRTCQQPLYWPGSG-KRWDZBQOSA-N
MW452.56 g/mol
LogP4.25
Rot. Bonds11

About methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26227680) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26227680
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Namemethyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC[C@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1
InChIInChI=1S/C25H32N4O4/c1-5-17(2)27-19-14-20-22(28-21(30)16-32-3)23(25(31)33-4)29(24(20)26-15-19)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,28,30)/t17-/m0/s1
InChIKeyYRTCQQPLYWPGSG-KRWDZBQOSA-N
XLogP4.25
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26229613
methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164273
methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164269
methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223868
methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26232023
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160946
methyl 3-[(2-methoxyacetyl)amino]-5-[(5-methylfuran-2-yl)methylamino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26230085
methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163244
methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163008
methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 29150394
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-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161684

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26227680) is methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1.
What is the InChIKey of methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is YRTCQQPLYWPGSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-5-17(2)27-19-14-20-22(28-21(30)16-32-3)23(25(31)33-4)29(24(20)26-15-19)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,28,30)/t17-/m0/s1.
What are the key properties of methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26227680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).