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

C33H41FN2O10 — CID 167241344

IUPAC(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCCCOc1c(F)c3c(c(C)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/C33H41FN2O10/c1-17(32(39)40)10-26(37)35-14-21-12-24(43-5)25(13-22(21)15-35)45-8-7-9-46-31-29(34)28-20(4)36(27(38)11-18(2)33(41)42)16-23(28)19(3)30(31)44-6/h12-13,17-18,20H,7-11,14-16H2,1-6H3,(H,39,40)(H,41,42)/t17-,18-,20?/m0/s1
InChIKeyJXKFQKBXKFKSCK-IJXZTRCJSA-N
MW644.69 g/mol
LogP4.47
Rot. Bonds14

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

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 167241344) has the molecular formula C33H41FN2O10 and a molecular weight of 644.69 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-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-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID167241344
Molecular FormulaC33H41FN2O10
Molecular Weight644.69 g/mol
Exact Mass644.27
IUPAC Name(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCCCOc1c(F)c3c(c(C)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/C33H41FN2O10/c1-17(32(39)40)10-26(37)35-14-21-12-24(43-5)25(13-22(21)15-35)45-8-7-9-46-31-29(34)28-20(4)36(27(38)11-18(2)33(41)42)16-23(28)19(3)30(31)44-6/h12-13,17-18,20H,7-11,14-16H2,1-6H3,(H,39,40)(H,41,42)/t17-,18-,20?/m0/s1
InChIKeyJXKFQKBXKFKSCK-IJXZTRCJSA-N
XLogP4.47
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.69
LogP ≤ 54.47
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-3,7-dimethyl-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-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-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-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 167241344) is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-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-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-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-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-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(C)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-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is JXKFQKBXKFKSCK-IJXZTRCJSA-N. The full InChI is InChI=1S/C33H41FN2O10/c1-17(32(39)40)10-26(37)35-14-21-12-24(43-5)25(13-22(21)15-35)45-8-7-9-46-31-29(34)28-20(4)36(27(38)11-18(2)33(41)42)16-23(28)19(3)30(31)44-6/h12-13,17-18,20H,7-11,14-16H2,1-6H3,(H,39,40)(H,41,42)/t17-,18-,20?/m0/s1.
What are the key properties of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-3,7-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 644.69 g/mol, XLogP of 4.47, 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-3,7-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 167241344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).