2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide

C29H37F2N5O3 — CID 58135028

IUPAC2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)CN(CC(F)F)C2=O
InChIInChI=1S/C29H37F2N5O3/c1-4-5-8-11-32-27(37)18-34(19-28(38)33(3)36-15-21-9-6-7-10-22(21)16-36)25-13-24-23(12-20(25)2)14-35(29(24)39)17-26(30)31/h6-7,9-10,12-13,26H,4-5,8,11,14-19H2,1-3H3,(H,32,37)
InChIKeyVNSNZEJLDDSDKB-UHFFFAOYSA-N
MW541.64 g/mol
LogP3.72
Rot. Bonds12

About 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide

2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide (PubChem CID 58135028) has the molecular formula C29H37F2N5O3 and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
PubChem CID58135028
Molecular FormulaC29H37F2N5O3
Molecular Weight541.64 g/mol
Exact Mass541.29
IUPAC Name2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)CN(CC(F)F)C2=O
InChIInChI=1S/C29H37F2N5O3/c1-4-5-8-11-32-27(37)18-34(19-28(38)33(3)36-15-21-9-6-7-10-22(21)16-36)25-13-24-23(12-20(25)2)14-35(29(24)39)17-26(30)31/h6-7,9-10,12-13,26H,4-5,8,11,14-19H2,1-3H3,(H,32,37)
InChIKeyVNSNZEJLDDSDKB-UHFFFAOYSA-N
XLogP3.72
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide?
The IUPAC name of 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide (CID 58135028) is 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide.
What is the SMILES notation for 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide?
The canonical SMILES for 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)CN(CC(F)F)C2=O.
What is the InChIKey of 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide?
The InChIKey is VNSNZEJLDDSDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O3/c1-4-5-8-11-32-27(37)18-34(19-28(38)33(3)36-15-21-9-6-7-10-22(21)16-36)25-13-24-23(12-20(25)2)14-35(29(24)39)17-26(30)31/h6-7,9-10,12-13,26H,4-5,8,11,14-19H2,1-3H3,(H,32,37).
What are the key properties of 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide?
2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide has a molecular weight of 541.64 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide is sourced from PubChem (CID 58135028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).