(2S)-4-[5-[3-[[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

C32H39FN2O10 — CID 167241933

IUPAC(2S)-4-[5-[3-[[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(OC)cc3c(c1F)C(C)N(C(=O)C[C@H](C)C(=O)O)C3)CN(C(=O)C[C@H](C)C(=O)O)C2
InChIInChI=1S/C32H39FN2O10/c1-17(31(38)39)9-26(36)34-14-20-11-23(42-4)24(12-21(20)15-34)44-7-6-8-45-30-25(43-5)13-22-16-35(19(3)28(22)29(30)33)27(37)10-18(2)32(40)41/h11-13,17-19H,6-10,14-16H2,1-5H3,(H,38,39)(H,40,41)/t17-,18-,19?/m0/s1
InChIKeyDQXNSTHWEUTPIA-ADUPEVMXSA-N
MW630.67 g/mol
LogP4.16
Rot. Bonds14

About (2S)-4-[5-[3-[[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-[[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 167241933) has the molecular formula C32H39FN2O10 and a molecular weight of 630.67 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[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-[[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 CID167241933
Molecular FormulaC32H39FN2O10
Molecular Weight630.67 g/mol
Exact Mass630.26
IUPAC Name(2S)-4-[5-[3-[[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(OC)cc3c(c1F)C(C)N(C(=O)C[C@H](C)C(=O)O)C3)CN(C(=O)C[C@H](C)C(=O)O)C2
InChIInChI=1S/C32H39FN2O10/c1-17(31(38)39)9-26(36)34-14-20-11-23(42-4)24(12-21(20)15-34)44-7-6-8-45-30-25(43-5)13-22-16-35(19(3)28(22)29(30)33)27(37)10-18(2)32(40)41/h11-13,17-19H,6-10,14-16H2,1-5H3,(H,38,39)(H,40,41)/t17-,18-,19?/m0/s1
InChIKeyDQXNSTHWEUTPIA-ADUPEVMXSA-N
XLogP4.16
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.67
LogP ≤ 54.16
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-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-[[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-[[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 167241933) is (2S)-4-[5-[3-[[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-[[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-[[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(OC)cc3c(c1F)C(C)N(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-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is DQXNSTHWEUTPIA-ADUPEVMXSA-N. The full InChI is InChI=1S/C32H39FN2O10/c1-17(31(38)39)9-26(36)34-14-20-11-23(42-4)24(12-21(20)15-34)44-7-6-8-45-30-25(43-5)13-22-16-35(19(3)28(22)29(30)33)27(37)10-18(2)32(40)41/h11-13,17-19H,6-10,14-16H2,1-5H3,(H,38,39)(H,40,41)/t17-,18-,19?/m0/s1.
What are the key properties of (2S)-4-[5-[3-[[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-[[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 630.67 g/mol, XLogP of 4.16, 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-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 167241933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).