2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide

C28H35FN6O4 — CID 58135243

IUPAC2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(CO)n2)ccc1C
InChIInChI=1S/C28H35FN6O4/c1-4-5-6-11-30-25(37)16-34(24-13-20(8-7-19(24)2)28-31-26(18-36)39-32-28)17-27(38)33(3)35-14-21-9-10-23(29)12-22(21)15-35/h7-10,12-13,36H,4-6,11,14-18H2,1-3H3,(H,30,37)
InChIKeyVNAOAMQAUNYYSR-UHFFFAOYSA-N
MW538.62 g/mol
LogP3.18
Rot. Bonds12

About 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide

2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide (PubChem CID 58135243) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide
PubChem CID58135243
Molecular FormulaC28H35FN6O4
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Name2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(CO)n2)ccc1C
InChIInChI=1S/C28H35FN6O4/c1-4-5-6-11-30-25(37)16-34(24-13-20(8-7-19(24)2)28-31-26(18-36)39-32-28)17-27(38)33(3)35-14-21-9-10-23(29)12-22(21)15-35/h7-10,12-13,36H,4-6,11,14-18H2,1-3H3,(H,30,37)
InChIKeyVNAOAMQAUNYYSR-UHFFFAOYSA-N
XLogP3.18
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide?
The IUPAC name of 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide (CID 58135243) is 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide.
What is the SMILES notation for 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide?
The canonical SMILES for 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(CO)n2)ccc1C.
What is the InChIKey of 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide?
The InChIKey is VNAOAMQAUNYYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-4-5-6-11-30-25(37)16-34(24-13-20(8-7-19(24)2)28-31-26(18-36)39-32-28)17-27(38)33(3)35-14-21-9-10-23(29)12-22(21)15-35/h7-10,12-13,36H,4-6,11,14-18H2,1-3H3,(H,30,37).
What are the key properties of 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide?
2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide has a molecular weight of 538.62 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-5-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylanilino]-N-pentylacetamide is sourced from PubChem (CID 58135243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).