methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate

C36H37N3O6 — CID 5459607

IUPACmethyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C36H37N3O6/c1-25(34(41)38-31(23-40)21-26-10-5-3-6-11-26)20-32(30-14-9-19-37-22-30)33(28-15-17-29(18-16-28)35(42)44-2)39-36(43)45-24-27-12-7-4-8-13-27/h3-20,22,25,31,33,40H,21,23-24H2,1-2H3,(H,38,41)(H,39,43)/b32-20+/t25-,31-,33?/m1/s1
InChIKeyUIMHMGWCQPTRDT-VLHYHCCQSA-N
MW607.71 g/mol
LogP5.28
Rot. Bonds13

About methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate

methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459607) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459607
Molecular FormulaC36H37N3O6
Molecular Weight607.71 g/mol
Exact Mass607.27
IUPAC Namemethyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C36H37N3O6/c1-25(34(41)38-31(23-40)21-26-10-5-3-6-11-26)20-32(30-14-9-19-37-22-30)33(28-15-17-29(18-16-28)35(42)44-2)39-36(43)45-24-27-12-7-4-8-13-27/h3-20,22,25,31,33,40H,21,23-24H2,1-2H3,(H,38,41)(H,39,43)/b32-20+/t25-,31-,33?/m1/s1
InChIKeyUIMHMGWCQPTRDT-VLHYHCCQSA-N
XLogP5.28
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459607) is methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc2ccccc2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is UIMHMGWCQPTRDT-VLHYHCCQSA-N. The full InChI is InChI=1S/C36H37N3O6/c1-25(34(41)38-31(23-40)21-26-10-5-3-6-11-26)20-32(30-14-9-19-37-22-30)33(28-15-17-29(18-16-28)35(42)44-2)39-36(43)45-24-27-12-7-4-8-13-27/h3-20,22,25,31,33,40H,21,23-24H2,1-2H3,(H,38,41)(H,39,43)/b32-20+/t25-,31-,33?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 607.71 g/mol, XLogP of 5.28, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).