methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C27H26N2O4 — CID 123625862

IUPACmethyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C27H26N2O4/c1-17(2)24(27(32)33-3)29-16-21-10-9-20(15-23(21)26(29)31)18-11-13-22(14-12-18)28-25(30)19-7-5-4-6-8-19/h4-15,17,24H,16H2,1-3H3,(H,28,30)/t24-/m0/s1
InChIKeyZVDHMLIIQPJLDM-DEOSSOPVSA-N
MW442.52 g/mol
LogP4.76
Rot. Bonds6

About methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 123625862) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID123625862
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namemethyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C27H26N2O4/c1-17(2)24(27(32)33-3)29-16-21-10-9-20(15-23(21)26(29)31)18-11-13-22(14-12-18)28-25(30)19-7-5-4-6-8-19/h4-15,17,24H,16H2,1-3H3,(H,28,30)/t24-/m0/s1
InChIKeyZVDHMLIIQPJLDM-DEOSSOPVSA-N
XLogP4.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731475
methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 53303741
methyl (2S)-2-[5-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731483
methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 67307365
3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307027
methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306477
(2S)-3-methyl-2-[5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67306962
(2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 70975320
(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306243
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67305419
methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 123781188
2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 123625862) is methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2C1=O.
What is the InChIKey of methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is ZVDHMLIIQPJLDM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17(2)24(27(32)33-3)29-16-21-10-9-20(15-23(21)26(29)31)18-11-13-22(14-12-18)28-25(30)19-7-5-4-6-8-19/h4-15,17,24H,16H2,1-3H3,(H,28,30)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 442.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 123625862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).