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

C33H35N5O5 — CID 5459589

IUPACmethyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-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)NCc2cc(C)n(C)n2)c2cccnc2)cc1
InChIInChI=1S/C33H35N5O5/c1-22(31(39)35-20-28-18-23(2)38(3)37-28)17-29(27-11-8-16-34-19-27)30(25-12-14-26(15-13-25)32(40)42-4)36-33(41)43-21-24-9-6-5-7-10-24/h5-19,22,30H,20-21H2,1-4H3,(H,35,39)(H,36,41)/b29-17+/t22-,30?/m1/s1
InChIKeyDMSKEQJTAUWJSN-BGZBQEDSSA-N
MW581.67 g/mol
LogP4.91
Rot. Bonds11

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

methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459589) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459589
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Namemethyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-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)NCc2cc(C)n(C)n2)c2cccnc2)cc1
InChIInChI=1S/C33H35N5O5/c1-22(31(39)35-20-28-18-23(2)38(3)37-28)17-29(27-11-8-16-34-19-27)30(25-12-14-26(15-13-25)32(40)42-4)36-33(41)43-21-24-9-6-5-7-10-24/h5-19,22,30H,20-21H2,1-4H3,(H,35,39)(H,36,41)/b29-17+/t22-,30?/m1/s1
InChIKeyDMSKEQJTAUWJSN-BGZBQEDSSA-N
XLogP4.91
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-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-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459589) is methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-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)NCc2cc(C)n(C)n2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is DMSKEQJTAUWJSN-BGZBQEDSSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-22(31(39)35-20-28-18-23(2)38(3)37-28)17-29(27-11-8-16-34-19-27)30(25-12-14-26(15-13-25)32(40)42-4)36-33(41)43-21-24-9-6-5-7-10-24/h5-19,22,30H,20-21H2,1-4H3,(H,35,39)(H,36,41)/b29-17+/t22-,30?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 581.67 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).