[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate

C28H23BrN2O4 — CID 126186619

IUPAC[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)CCC(=O)Nc2ccc(Br)c3cccnc23)c2ccccc2)cc1
InChIInChI=1S/C28H23BrN2O4/c1-18-9-11-19(12-10-18)27(34)28(20-6-3-2-4-7-20)35-25(33)16-15-24(32)31-23-14-13-22(29)21-8-5-17-30-26(21)23/h2-14,17,28H,15-16H2,1H3,(H,31,32)/t28-/m0/s1
InChIKeyQYCCODOOADETBZ-NDEPHWFRSA-N
MW531.41 g/mol
LogP6.19
Rot. Bonds8

About [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate

[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate (PubChem CID 126186619) has the molecular formula C28H23BrN2O4 and a molecular weight of 531.41 g/mol. Its IUPAC name is [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
PubChem CID126186619
Molecular FormulaC28H23BrN2O4
Molecular Weight531.41 g/mol
Exact Mass530.08
IUPAC Name[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)CCC(=O)Nc2ccc(Br)c3cccnc23)c2ccccc2)cc1
InChIInChI=1S/C28H23BrN2O4/c1-18-9-11-19(12-10-18)27(34)28(20-6-3-2-4-7-20)35-25(33)16-15-24(32)31-23-14-13-22(29)21-8-5-17-30-26(21)23/h2-14,17,28H,15-16H2,1H3,(H,31,32)/t28-/m0/s1
InChIKeyQYCCODOOADETBZ-NDEPHWFRSA-N
XLogP6.19
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate with MolForge

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Related Compounds

phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
CID 126189419
N-(5-bromoquinolin-8-yl)butanamide
CID 35287139
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 3675096
N-(5-bromoquinolin-8-yl)-4-[(4-methylphenoxy)methyl]benzamide
CID 126187586
2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid
CID 56761360
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
CID 2935695
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 2926303
2-[(5-bromoquinolin-8-yl)amino]-2-oxoacetic acid
CID 22742503
N-(5-bromoquinolin-8-yl)-2-(1H-indol-3-yl)acetamide
CID 35286701
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41020663
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 2926086
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-anilino-4-oxobutanoate
CID 126184580

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate?
The IUPAC name of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate (CID 126186619) is [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate.
What is the SMILES notation for [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate?
The canonical SMILES for [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate is Cc1ccc(C(=O)[C@@H](OC(=O)CCC(=O)Nc2ccc(Br)c3cccnc23)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate?
The InChIKey is QYCCODOOADETBZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23BrN2O4/c1-18-9-11-19(12-10-18)27(34)28(20-6-3-2-4-7-20)35-25(33)16-15-24(32)31-23-14-13-22(29)21-8-5-17-30-26(21)23/h2-14,17,28H,15-16H2,1H3,(H,31,32)/t28-/m0/s1.
What are the key properties of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate?
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate has a molecular weight of 531.41 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 126186619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).