methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate

C28H32FN3O4 — CID 92772213

IUPACmethyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate
SMILESCCCC[C@@H](NC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1)C(=O)OC
InChIInChI=1S/C28H32FN3O4/c1-4-5-6-25(28(35)36-3)31-27(34)18-16-24-15-17-26(20-7-9-21(29)10-8-20)32(24)23-13-11-22(12-14-23)30-19(2)33/h7-15,17,25H,4-6,16,18H2,1-3H3,(H,30,33)(H,31,34)/t25-/m1/s1
InChIKeyLGRRSBBZOFSPKU-RUZDIDTESA-N
MW493.58 g/mol
LogP5.02
Rot. Bonds11

About methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate

methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate (PubChem CID 92772213) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate
PubChem CID92772213
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Namemethyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate
SMILESCCCC[C@@H](NC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1)C(=O)OC
InChIInChI=1S/C28H32FN3O4/c1-4-5-6-25(28(35)36-3)31-27(34)18-16-24-15-17-26(20-7-9-21(29)10-8-20)32(24)23-13-11-22(12-14-23)30-19(2)33/h7-15,17,25H,4-6,16,18H2,1-3H3,(H,30,33)(H,31,34)/t25-/m1/s1
InChIKeyLGRRSBBZOFSPKU-RUZDIDTESA-N
XLogP5.02
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-(1-phenylpropyl)propanamide
CID 46099331
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 1166323
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 46099383
N-[4-[2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]-5-(4-fluorophenyl)pyrrol-1-yl]phenyl]acetamide
CID 92771375
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 4624927
methyl 2-(3-acetamidoanilino)hexanoate
CID 103868306
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 107144586
methyl 2-(2,5-difluoroanilino)hexanoate
CID 103232812
N-[4-(4-fluorophenyl)phenyl]acetamide
CID 9812
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate?
The IUPAC name of methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate (CID 92772213) is methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate.
What is the SMILES notation for methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate?
The canonical SMILES for methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate is CCCC[C@@H](NC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate?
The InChIKey is LGRRSBBZOFSPKU-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-4-5-6-25(28(35)36-3)31-27(34)18-16-24-15-17-26(20-7-9-21(29)10-8-20)32(24)23-13-11-22(12-14-23)30-19(2)33/h7-15,17,25H,4-6,16,18H2,1-3H3,(H,30,33)(H,31,34)/t25-/m1/s1.
What are the key properties of methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate?
methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate has a molecular weight of 493.58 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate is sourced from PubChem (CID 92772213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).