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

C32H36N2O4 — CID 140643612

IUPACmethyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@@H](CC)C(=O)OC)[C@H]4C)cc2)cc1
InChIInChI=1S/C32H36N2O4/c1-5-7-8-9-22-10-12-24(13-11-22)30(35)33-26-17-14-23(15-18-26)25-16-19-27-21(3)34(31(36)28(27)20-25)29(6-2)32(37)38-4/h10-21,29H,5-9H2,1-4H3,(H,33,35)/t21-,29-/m0/s1
InChIKeyRMXAXIYGDJNKEH-LGGPFLRQSA-N
MW512.65 g/mol
LogP6.81
Rot. Bonds10

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

methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate (PubChem CID 140643612) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
PubChem CID140643612
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Namemethyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@@H](CC)C(=O)OC)[C@H]4C)cc2)cc1
InChIInChI=1S/C32H36N2O4/c1-5-7-8-9-22-10-12-24(13-11-22)30(35)33-26-17-14-23(15-18-26)25-16-19-27-21(3)34(31(36)28(27)20-25)29(6-2)32(37)38-4/h10-21,29H,5-9H2,1-4H3,(H,33,35)/t21-,29-/m0/s1
InChIKeyRMXAXIYGDJNKEH-LGGPFLRQSA-N
XLogP6.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306451
methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 123307237
methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate
CID 123892011
methyl (2S)-2-[[5-[4-[(4-butylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
CID 140599721
2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307051
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
CID 67306796
N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26268853
2-[4-[4-[(4-butylbenzoyl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid
CID 68964971
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-pentylbenzamide
CID 46890697
N-(4-butylphenyl)-4-(4-methylphenoxy)benzamide
CID 16651108
6-oxo-N-(4-pentylphenyl)-1H-pyridine-3-carboxamide
CID 60630583

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate (CID 140643612) is methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate is CCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@@H](CC)C(=O)OC)[C@H]4C)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
The InChIKey is RMXAXIYGDJNKEH-LGGPFLRQSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-5-7-8-9-22-10-12-24(13-11-22)30(35)33-26-17-14-23(15-18-26)25-16-19-27-21(3)34(31(36)28(27)20-25)29(6-2)32(37)38-4/h10-21,29H,5-9H2,1-4H3,(H,33,35)/t21-,29-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?
methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 512.65 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 140643612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).