methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H32N4O5 — CID 26229613

IUPACmethyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@@H](C)CCO)cc12
InChIInChI=1S/C25H32N4O5/c1-17(11-13-30)27-19-14-20-22(28-21(31)16-33-2)23(25(32)34-3)29(24(20)26-15-19)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,27,30H,7,10-13,16H2,1-3H3,(H,28,31)/t17-/m0/s1
InChIKeyFXMDYZYQZRZHKH-KRWDZBQOSA-N
MW468.55 g/mol
LogP3.22
Rot. Bonds12

About methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26229613) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26229613
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namemethyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@@H](C)CCO)cc12
InChIInChI=1S/C25H32N4O5/c1-17(11-13-30)27-19-14-20-22(28-21(31)16-33-2)23(25(32)34-3)29(24(20)26-15-19)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,27,30H,7,10-13,16H2,1-3H3,(H,28,31)/t17-/m0/s1
InChIKeyFXMDYZYQZRZHKH-KRWDZBQOSA-N
XLogP3.22
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164273
methyl 5-[[(2S)-butan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26227680
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 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164592
methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163008
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
methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 29150394

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26229613) is methyl 5-[[(2S)-4-hydroxybutan-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)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@@H](C)CCO)cc12.
What is the InChIKey of methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FXMDYZYQZRZHKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-17(11-13-30)27-19-14-20-22(28-21(31)16-33-2)23(25(32)34-3)29(24(20)26-15-19)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,27,30H,7,10-13,16H2,1-3H3,(H,28,31)/t17-/m0/s1.
What are the key properties of methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26229613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).