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

C34H33N3O5 — CID 5459596

IUPACmethyl 4-[(E,4R)-5-(benzylamino)-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)NCc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C34H33N3O5/c1-24(32(38)36-21-25-10-5-3-6-11-25)20-30(29-14-9-19-35-22-29)31(27-15-17-28(18-16-27)33(39)41-2)37-34(40)42-23-26-12-7-4-8-13-26/h3-20,22,24,31H,21,23H2,1-2H3,(H,36,38)(H,37,40)/b30-20+/t24-,31?/m1/s1
InChIKeyGICZHQSOSBQWOO-FUMXLTTRSA-N
MW563.65 g/mol
LogP5.87
Rot. Bonds11

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

methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459596) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459596
Molecular FormulaC34H33N3O5
Molecular Weight563.65 g/mol
Exact Mass563.24
IUPAC Namemethyl 4-[(E,4R)-5-(benzylamino)-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)NCc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C34H33N3O5/c1-24(32(38)36-21-25-10-5-3-6-11-25)20-30(29-14-9-19-35-22-29)31(27-15-17-28(18-16-27)33(39)41-2)37-34(40)42-23-26-12-7-4-8-13-26/h3-20,22,24,31H,21,23H2,1-2H3,(H,36,38)(H,37,40)/b30-20+/t24-,31?/m1/s1
InChIKeyGICZHQSOSBQWOO-FUMXLTTRSA-N
XLogP5.87
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.87
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)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459596) is methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-(benzylamino)-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)NCc2ccccc2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is GICZHQSOSBQWOO-FUMXLTTRSA-N. The full InChI is InChI=1S/C34H33N3O5/c1-24(32(38)36-21-25-10-5-3-6-11-25)20-30(29-14-9-19-35-22-29)31(27-15-17-28(18-16-27)33(39)41-2)37-34(40)42-23-26-12-7-4-8-13-26/h3-20,22,24,31H,21,23H2,1-2H3,(H,36,38)(H,37,40)/b30-20+/t24-,31?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 563.65 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).