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

C33H31N3O5 — CID 5459591

IUPACmethyl 4-[(E,4R)-5-anilino-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)Nc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C33H31N3O5/c1-23(31(37)35-28-13-7-4-8-14-28)20-29(27-12-9-19-34-21-27)30(25-15-17-26(18-16-25)32(38)40-2)36-33(39)41-22-24-10-5-3-6-11-24/h3-21,23,30H,22H2,1-2H3,(H,35,37)(H,36,39)/b29-20+/t23-,30?/m1/s1
InChIKeySFDFFXOKTUJXTQ-CABPOGFRSA-N
MW549.63 g/mol
LogP6.19
Rot. Bonds10

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

methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459591) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459591
Molecular FormulaC33H31N3O5
Molecular Weight549.63 g/mol
Exact Mass549.23
IUPAC Namemethyl 4-[(E,4R)-5-anilino-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)Nc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C33H31N3O5/c1-23(31(37)35-28-13-7-4-8-14-28)20-29(27-12-9-19-34-21-27)30(25-15-17-26(18-16-25)32(38)40-2)36-33(39)41-22-24-10-5-3-6-11-24/h3-21,23,30H,22H2,1-2H3,(H,35,37)(H,36,39)/b29-20+/t23-,30?/m1/s1
InChIKeySFDFFXOKTUJXTQ-CABPOGFRSA-N
XLogP6.19
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 56.19
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-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459591) is methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-anilino-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)Nc2ccccc2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is SFDFFXOKTUJXTQ-CABPOGFRSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-23(31(37)35-28-13-7-4-8-14-28)20-29(27-12-9-19-34-21-27)30(25-15-17-26(18-16-25)32(38)40-2)36-33(39)41-22-24-10-5-3-6-11-24/h3-21,23,30H,22H2,1-2H3,(H,35,37)(H,36,39)/b29-20+/t23-,30?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 549.63 g/mol, XLogP of 6.19, 10 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-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).