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

C35H35N3O5 — CID 5459584

IUPACmethyl 4-[(E,4R)-5-[benzyl(methyl)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)Cc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C35H35N3O5/c1-25(33(39)38(2)23-26-11-6-4-7-12-26)21-31(30-15-10-20-36-22-30)32(28-16-18-29(19-17-28)34(40)42-3)37-35(41)43-24-27-13-8-5-9-14-27/h4-22,25,32H,23-24H2,1-3H3,(H,37,41)/b31-21+/t25-,32?/m1/s1
InChIKeyLGRHFOCZUGOQRQ-YPHSYOIKSA-N
MW577.68 g/mol
LogP6.21
Rot. Bonds11

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

methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459584) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459584
Molecular FormulaC35H35N3O5
Molecular Weight577.68 g/mol
Exact Mass577.26
IUPAC Namemethyl 4-[(E,4R)-5-[benzyl(methyl)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)Cc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C35H35N3O5/c1-25(33(39)38(2)23-26-11-6-4-7-12-26)21-31(30-15-10-20-36-22-30)32(28-16-18-29(19-17-28)34(40)42-3)37-35(41)43-24-27-13-8-5-9-14-27/h4-22,25,32H,23-24H2,1-3H3,(H,37,41)/b31-21+/t25-,32?/m1/s1
InChIKeyLGRHFOCZUGOQRQ-YPHSYOIKSA-N
XLogP6.21
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459584) is methyl 4-[(E,4R)-5-[benzyl(methyl)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-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-[benzyl(methyl)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)Cc2ccccc2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is LGRHFOCZUGOQRQ-YPHSYOIKSA-N. The full InChI is InChI=1S/C35H35N3O5/c1-25(33(39)38(2)23-26-11-6-4-7-12-26)21-31(30-15-10-20-36-22-30)32(28-16-18-29(19-17-28)34(40)42-3)37-35(41)43-24-27-13-8-5-9-14-27/h4-22,25,32H,23-24H2,1-3H3,(H,37,41)/b31-21+/t25-,32?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 577.68 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).