(2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

C32H38BrFN2O10 — CID 167241346

IUPAC(2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCCCOc1c(F)c3c(c(Br)c1OC)CN(C(=O)C[C@H](C)C(=O)O)C3C)CN(C(=O)C[C@H](C)C(=O)O)C2
InChIInChI=1S/C32H38BrFN2O10/c1-16(31(39)40)9-24(37)35-13-19-11-22(43-4)23(12-20(19)14-35)45-7-6-8-46-30-28(34)26-18(3)36(25(38)10-17(2)32(41)42)15-21(26)27(33)29(30)44-5/h11-12,16-18H,6-10,13-15H2,1-5H3,(H,39,40)(H,41,42)/t16-,17-,18?/m0/s1
InChIKeyOTURVBLEEILHRG-UBFHEZILSA-N
MW709.56 g/mol
LogP4.92
Rot. Bonds14

About (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 167241346) has the molecular formula C32H38BrFN2O10 and a molecular weight of 709.56 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID167241346
Molecular FormulaC32H38BrFN2O10
Molecular Weight709.56 g/mol
Exact Mass708.17
IUPAC Name(2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCCCOc1c(F)c3c(c(Br)c1OC)CN(C(=O)C[C@H](C)C(=O)O)C3C)CN(C(=O)C[C@H](C)C(=O)O)C2
InChIInChI=1S/C32H38BrFN2O10/c1-16(31(39)40)9-24(37)35-13-19-11-22(43-4)23(12-20(19)14-35)45-7-6-8-46-30-28(34)26-18(3)36(25(38)10-17(2)32(41)42)15-21(26)27(33)29(30)44-5/h11-12,16-18H,6-10,13-15H2,1-5H3,(H,39,40)(H,41,42)/t16-,17-,18?/m0/s1
InChIKeyOTURVBLEEILHRG-UBFHEZILSA-N
XLogP4.92
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 167241346) is (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2c(cc1OCCCOc1c(F)c3c(c(Br)c1OC)CN(C(=O)C[C@H](C)C(=O)O)C3C)CN(C(=O)C[C@H](C)C(=O)O)C2.
What is the InChIKey of (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is OTURVBLEEILHRG-UBFHEZILSA-N. The full InChI is InChI=1S/C32H38BrFN2O10/c1-16(31(39)40)9-24(37)35-13-19-11-22(43-4)23(12-20(19)14-35)45-7-6-8-46-30-28(34)26-18(3)36(25(38)10-17(2)32(41)42)15-21(26)27(33)29(30)44-5/h11-12,16-18H,6-10,13-15H2,1-5H3,(H,39,40)(H,41,42)/t16-,17-,18?/m0/s1.
What are the key properties of (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
(2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 709.56 g/mol, XLogP of 4.92, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 167241346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).