methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate

C33H32N4O5 — CID 5459606

IUPACmethyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C33H32N4O5/c1-23(31(38)36-20-25-10-6-16-34-19-25)18-29(28-11-7-17-35-21-28)30(26-12-14-27(15-13-26)32(39)41-2)37-33(40)42-22-24-8-4-3-5-9-24/h3-19,21,23,30H,20,22H2,1-2H3,(H,36,38)(H,37,40)/b29-18+/t23-,30?/m1/s1
InChIKeyUTLBIHKIIZYPJF-LXEYTTAQSA-N
MW564.64 g/mol
LogP5.27
Rot. Bonds11

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

methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate (PubChem CID 5459606) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
PubChem CID5459606
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Namemethyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C33H32N4O5/c1-23(31(38)36-20-25-10-6-16-34-19-25)18-29(28-11-7-17-35-21-28)30(26-12-14-27(15-13-26)32(39)41-2)37-33(40)42-22-24-8-4-3-5-9-24/h3-19,21,23,30H,20,22H2,1-2H3,(H,36,38)(H,37,40)/b29-18+/t23-,30?/m1/s1
InChIKeyUTLBIHKIIZYPJF-LXEYTTAQSA-N
XLogP5.27
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate (CID 5459606) is methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2cccnc2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate?
The InChIKey is UTLBIHKIIZYPJF-LXEYTTAQSA-N. The full InChI is InChI=1S/C33H32N4O5/c1-23(31(38)36-20-25-10-6-16-34-19-25)18-29(28-11-7-17-35-21-28)30(26-12-14-27(15-13-26)32(39)41-2)37-33(40)42-22-24-8-4-3-5-9-24/h3-19,21,23,30H,20,22H2,1-2H3,(H,36,38)(H,37,40)/b29-18+/t23-,30?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate?
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate has a molecular weight of 564.64 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).