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

C31H36F2N2O10 — CID 167241598

IUPAC(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(c(F)c1OCCCOc1c(OC)cc3c(c1F)CN(C(=O)C[C@H](C)C(=O)O)C3)CN(C(=O)C[C@H](C)C(=O)O)C2
InChIInChI=1S/C31H36F2N2O10/c1-16(30(38)39)8-24(36)34-12-18-10-22(42-3)28(26(32)20(18)14-34)44-6-5-7-45-29-23(43-4)11-19-13-35(15-21(19)27(29)33)25(37)9-17(2)31(40)41/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,38,39)(H,40,41)/t16-,17-/m0/s1
InChIKeyOYIOPURZLSLTSV-IRXDYDNUSA-N
MW634.63 g/mol
LogP3.74
Rot. Bonds14

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

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 167241598) has the molecular formula C31H36F2N2O10 and a molecular weight of 634.63 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID167241598
Molecular FormulaC31H36F2N2O10
Molecular Weight634.63 g/mol
Exact Mass634.23
IUPAC Name(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(c(F)c1OCCCOc1c(OC)cc3c(c1F)CN(C(=O)C[C@H](C)C(=O)O)C3)CN(C(=O)C[C@H](C)C(=O)O)C2
InChIInChI=1S/C31H36F2N2O10/c1-16(30(38)39)8-24(36)34-12-18-10-22(42-3)28(26(32)20(18)14-34)44-6-5-7-45-29-23(43-4)11-19-13-35(15-21(19)27(29)33)25(37)9-17(2)31(40)41/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,38,39)(H,40,41)/t16-,17-/m0/s1
InChIKeyOYIOPURZLSLTSV-IRXDYDNUSA-N
XLogP3.74
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.63
LogP ≤ 53.74
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-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-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-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 167241598) is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2c(c(F)c1OCCCOc1c(OC)cc3c(c1F)CN(C(=O)C[C@H](C)C(=O)O)C3)CN(C(=O)C[C@H](C)C(=O)O)C2.
What is the InChIKey of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is OYIOPURZLSLTSV-IRXDYDNUSA-N. The full InChI is InChI=1S/C31H36F2N2O10/c1-16(30(38)39)8-24(36)34-12-18-10-22(42-3)28(26(32)20(18)14-34)44-6-5-7-45-29-23(43-4)11-19-13-35(15-21(19)27(29)33)25(37)9-17(2)31(40)41/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,38,39)(H,40,41)/t16-,17-/m0/s1.
What are the key properties of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 634.63 g/mol, XLogP of 3.74, 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-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 167241598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).