N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C28H32BrN3O4 — CID 100569932

IUPACN-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H32BrN3O4/c1-19(26(34)30-22-8-3-2-4-9-22)32(18-20-13-15-21(29)16-14-20)25(33)12-7-17-31-27(35)23-10-5-6-11-24(23)28(31)36/h5-6,10-11,13-16,19,22H,2-4,7-9,12,17-18H2,1H3,(H,30,34)/t19-/m0/s1
InChIKeyZEBSFENUKWRNPU-IBGZPJMESA-N
MW554.49 g/mol
LogP4.69
Rot. Bonds9

About N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 100569932) has the molecular formula C28H32BrN3O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID100569932
Molecular FormulaC28H32BrN3O4
Molecular Weight554.49 g/mol
Exact Mass553.16
IUPAC NameN-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H32BrN3O4/c1-19(26(34)30-22-8-3-2-4-9-22)32(18-20-13-15-21(29)16-14-20)25(33)12-7-17-31-27(35)23-10-5-6-11-24(23)28(31)36/h5-6,10-11,13-16,19,22H,2-4,7-9,12,17-18H2,1H3,(H,30,34)/t19-/m0/s1
InChIKeyZEBSFENUKWRNPU-IBGZPJMESA-N
XLogP4.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132616180
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 100500082
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653039
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653053
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)butanamide
CID 132616176
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175500
(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
CID 100565947
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 100565715
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 132720589
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100653592
2-[(4-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-cyclopentylpropanamide
CID 133196485
N-cyclohexyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-(2-phenylethyl)amino]butanamide
CID 132619852

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 100569932) is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is ZEBSFENUKWRNPU-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32BrN3O4/c1-19(26(34)30-22-8-3-2-4-9-22)32(18-20-13-15-21(29)16-14-20)25(33)12-7-17-31-27(35)23-10-5-6-11-24(23)28(31)36/h5-6,10-11,13-16,19,22H,2-4,7-9,12,17-18H2,1H3,(H,30,34)/t19-/m0/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 554.49 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 100569932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).