N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide

C28H27N3O4 — CID 46603850

IUPACN-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H27N3O4/c1-18(2)16-25(32)29-20-12-14-21(15-13-20)30-26(33)24(17-19-8-4-3-5-9-19)31-27(34)22-10-6-7-11-23(22)28(31)35/h3-15,18,24H,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyYGNSKRNWVJHJBE-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.52
Rot. Bonds8

About N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide

N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide (PubChem CID 46603850) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide
PubChem CID46603850
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC NameN-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H27N3O4/c1-18(2)16-25(32)29-20-12-14-21(15-13-20)30-26(33)24(17-19-8-4-3-5-9-19)31-27(34)22-10-6-7-11-23(22)28(31)35/h3-15,18,24H,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyYGNSKRNWVJHJBE-UHFFFAOYSA-N
XLogP4.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
(2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1181271
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenylpropanamide
CID 55943302
N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]furan-2-carboxamide
CID 46509472
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methylphenoxy)phenyl]-3-phenylpropanamide
CID 41178612
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278732
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide
CID 2394811
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide (CID 46603850) is N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is YGNSKRNWVJHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-18(2)16-25(32)29-20-12-14-21(15-13-20)30-26(33)24(17-19-8-4-3-5-9-19)31-27(34)22-10-6-7-11-23(22)28(31)35/h3-15,18,24H,16-17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 469.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 46603850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).