methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H32N4O5 — CID 26232023

IUPACmethyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@@H](C)COC)cnc21
InChIInChI=1S/C25H32N4O5/c1-17(16-33-3)27-19-14-20-22(28-21(30)11-10-18-8-6-5-7-9-18)23(25(31)34-4)29(12-13-32-2)24(20)26-15-19/h5-9,14-15,17,27H,10-13,16H2,1-4H3,(H,28,30)/t17-/m0/s1
InChIKeyJJDRILJYLKUSAN-KRWDZBQOSA-N
MW468.55 g/mol
LogP3.49
Rot. Bonds12

About methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26232023) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26232023
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namemethyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@@H](C)COC)cnc21
InChIInChI=1S/C25H32N4O5/c1-17(16-33-3)27-19-14-20-22(28-21(30)11-10-18-8-6-5-7-9-18)23(25(31)34-4)29(12-13-32-2)24(20)26-15-19/h5-9,14-15,17,27H,10-13,16H2,1-4H3,(H,28,30)/t17-/m0/s1
InChIKeyJJDRILJYLKUSAN-KRWDZBQOSA-N
XLogP3.49
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159891
methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135170
methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26145173
methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26227680
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26146932
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 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26138859
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 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161699
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161259
methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26224958

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26232023) is methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(N[C@@H](C)COC)cnc21.
What is the InChIKey of methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is JJDRILJYLKUSAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-17(16-33-3)27-19-14-20-22(28-21(30)11-10-18-8-6-5-7-9-18)23(25(31)34-4)29(12-13-32-2)24(20)26-15-19/h5-9,14-15,17,27H,10-13,16H2,1-4H3,(H,28,30)/t17-/m0/s1.
What are the key properties of methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26232023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).