(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide

C25H19BrN2O5 — CID 98394137

IUPAC(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C(=O)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C25H19BrN2O5/c1-13-11-16(26)12-14(2)20(13)28-24(31)22(30)19(21(29)15-7-9-27-10-8-15)23-17-5-3-4-6-18(17)25(32)33-23/h3-12,19,23H,1-2H3,(H,28,31)/t19-,23-/m0/s1
InChIKeyKEKSCVKSYWXSLJ-CVDCTZTESA-N
MW507.34 g/mol
LogP4.38
Rot. Bonds6

About (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide

(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide (PubChem CID 98394137) has the molecular formula C25H19BrN2O5 and a molecular weight of 507.34 g/mol. Its IUPAC name is (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
PubChem CID98394137
Molecular FormulaC25H19BrN2O5
Molecular Weight507.34 g/mol
Exact Mass506.05
IUPAC Name(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C(=O)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C25H19BrN2O5/c1-13-11-16(26)12-14(2)20(13)28-24(31)22(30)19(21(29)15-7-9-27-10-8-15)23-17-5-3-4-6-18(17)25(32)33-23/h3-12,19,23H,1-2H3,(H,28,31)/t19-,23-/m0/s1
InChIKeyKEKSCVKSYWXSLJ-CVDCTZTESA-N
XLogP4.38
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide?
The IUPAC name of (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide (CID 98394137) is (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide.
What is the SMILES notation for (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide?
The canonical SMILES for (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide is Cc1cc(Br)cc(C)c1NC(=O)C(=O)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide?
The InChIKey is KEKSCVKSYWXSLJ-CVDCTZTESA-N. The full InChI is InChI=1S/C25H19BrN2O5/c1-13-11-16(26)12-14(2)20(13)28-24(31)22(30)19(21(29)15-7-9-27-10-8-15)23-17-5-3-4-6-18(17)25(32)33-23/h3-12,19,23H,1-2H3,(H,28,31)/t19-,23-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide?
(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide has a molecular weight of 507.34 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide is sourced from PubChem (CID 98394137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).