methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate

C31H34N2O4 — CID 140599721

IUPACmethyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
SMILESCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C[C@H](CC)C(=O)OC)C4)cc2)cc1
InChIInChI=1S/C31H34N2O4/c1-4-6-7-21-8-10-24(11-9-21)29(34)32-27-16-14-23(15-17-27)25-12-13-26-20-33(30(35)28(26)18-25)19-22(5-2)31(36)37-3/h8-18,22H,4-7,19-20H2,1-3H3,(H,32,34)/t22-/m0/s1
InChIKeyPGOPHWYHAXKVLY-QFIPXVFZSA-N
MW498.62 g/mol
LogP6.10
Rot. Bonds10

About methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate

methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate (PubChem CID 140599721) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
PubChem CID140599721
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Namemethyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
SMILESCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C[C@H](CC)C(=O)OC)C4)cc2)cc1
InChIInChI=1S/C31H34N2O4/c1-4-6-7-21-8-10-24(11-9-21)29(34)32-27-16-14-23(15-17-27)25-12-13-26-20-33(30(35)28(26)18-25)19-22(5-2)31(36)37-3/h8-18,22H,4-7,19-20H2,1-3H3,(H,32,34)/t22-/m0/s1
InChIKeyPGOPHWYHAXKVLY-QFIPXVFZSA-N
XLogP6.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate with MolForge

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Related Compounds

methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
CID 140599789
methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate
CID 140599727
methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 140643612
methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
CID 67306796
methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate
CID 140599746
methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306451
N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26268853
(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306030
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
(2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307584
methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731475
methyl (2S)-2-[5-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731483

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The IUPAC name of methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate (CID 140599721) is methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate is CCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C[C@H](CC)C(=O)OC)C4)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The InChIKey is PGOPHWYHAXKVLY-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-4-6-7-21-8-10-24(11-9-21)29(34)32-27-16-14-23(15-17-27)25-12-13-26-20-33(30(35)28(26)18-25)19-22(5-2)31(36)37-3/h8-18,22H,4-7,19-20H2,1-3H3,(H,32,34)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate has a molecular weight of 498.62 g/mol, XLogP of 6.10, 10 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-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate is sourced from PubChem (CID 140599721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).