methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate

C40H37N3O5 — CID 5459600

IUPACmethyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)c2cccnc2)cc1
InChIInChI=1S/C40H37N3O5/c1-28(38(44)42-25-29-15-17-32(18-16-29)31-12-7-4-8-13-31)24-36(35-14-9-23-41-26-35)37(33-19-21-34(22-20-33)39(45)47-2)43-40(46)48-27-30-10-5-3-6-11-30/h3-24,26,28,37H,25,27H2,1-2H3,(H,42,44)(H,43,46)/b36-24+/t28-,37?/m1/s1
InChIKeyFIUYFJGINXPKCT-GVVPABRFSA-N
MW639.75 g/mol
LogP7.54
Rot. Bonds12

About methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate

methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459600) has the molecular formula C40H37N3O5 and a molecular weight of 639.75 g/mol. Its IUPAC name is methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459600
Molecular FormulaC40H37N3O5
Molecular Weight639.75 g/mol
Exact Mass639.27
IUPAC Namemethyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)c2cccnc2)cc1
InChIInChI=1S/C40H37N3O5/c1-28(38(44)42-25-29-15-17-32(18-16-29)31-12-7-4-8-13-31)24-36(35-14-9-23-41-26-35)37(33-19-21-34(22-20-33)39(45)47-2)43-40(46)48-27-30-10-5-3-6-11-30/h3-24,26,28,37H,25,27H2,1-2H3,(H,42,44)(H,43,46)/b36-24+/t28-,37?/m1/s1
InChIKeyFIUYFJGINXPKCT-GVVPABRFSA-N
XLogP7.54
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459600) is methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is FIUYFJGINXPKCT-GVVPABRFSA-N. The full InChI is InChI=1S/C40H37N3O5/c1-28(38(44)42-25-29-15-17-32(18-16-29)31-12-7-4-8-13-31)24-36(35-14-9-23-41-26-35)37(33-19-21-34(22-20-33)39(45)47-2)43-40(46)48-27-30-10-5-3-6-11-30/h3-24,26,28,37H,25,27H2,1-2H3,(H,42,44)(H,43,46)/b36-24+/t28-,37?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 639.75 g/mol, XLogP of 7.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).