(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid

C23H20Cl2N4O4 — CID 129017967

IUPAC(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
SMILESCN(c1ccc(/C=C/C[C@@](O)(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C23H20Cl2N4O4/c1-29(22-26-13-4-14-27-22)16-10-8-15(9-11-16)5-3-12-23(33,21(31)32)28-20(30)19-17(24)6-2-7-18(19)25/h2-11,13-14,33H,12H2,1H3,(H,28,30)(H,31,32)/b5-3+/t23-/m0/s1
InChIKeyPWYJDUAHIYMXTK-OJZQOFKYSA-N
MW487.34 g/mol
LogP4.16
Rot. Bonds8

About (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid

(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid (PubChem CID 129017967) has the molecular formula C23H20Cl2N4O4 and a molecular weight of 487.34 g/mol. Its IUPAC name is (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
PubChem CID129017967
Molecular FormulaC23H20Cl2N4O4
Molecular Weight487.34 g/mol
Exact Mass486.09
IUPAC Name(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
SMILESCN(c1ccc(/C=C/C[C@@](O)(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C23H20Cl2N4O4/c1-29(22-26-13-4-14-27-22)16-10-8-15(9-11-16)5-3-12-23(33,21(31)32)28-20(30)19-17(24)6-2-7-18(19)25/h2-11,13-14,33H,12H2,1H3,(H,28,30)(H,31,32)/b5-3+/t23-/m0/s1
InChIKeyPWYJDUAHIYMXTK-OJZQOFKYSA-N
XLogP4.16
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
CID 66911929
2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide
CID 141149661
methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
CID 66912040
sodium (E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[propan-2-yl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 23715734
sodium 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[2-methylpropyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 69378684
methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 66912017
methyl 2-[(2,6-difluorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 66911948
(E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
CID 161369876
2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid
CID 66911988
2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide
CID 141149666
sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
CID 162167702
2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid
CID 66912013

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
The IUPAC name of (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid (CID 129017967) is (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid.
What is the SMILES notation for (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
The canonical SMILES for (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid is CN(c1ccc(/C=C/C[C@@](O)(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ncccn1.
What is the InChIKey of (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
The InChIKey is PWYJDUAHIYMXTK-OJZQOFKYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4/c1-29(22-26-13-4-14-27-22)16-10-8-15(9-11-16)5-3-12-23(33,21(31)32)28-20(30)19-17(24)6-2-7-18(19)25/h2-11,13-14,33H,12H2,1H3,(H,28,30)(H,31,32)/b5-3+/t23-/m0/s1.
What are the key properties of (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid has a molecular weight of 487.34 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid is sourced from PubChem (CID 129017967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).