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

C32H39FN2O10 — CID 167241591

About (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-fluoro-6-methoxy-4-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]-7-fluoro-6-methoxy-4-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 167241591) 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]-7-fluoro-6-methoxy-4-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]-7-fluoro-6-methoxy-4-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 167241591
• Molecular Formula: C32H39FN2O10
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.26
• IUPAC Name: (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-fluoro-6-methoxy-4-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2c(cc1OCCCOc1c(C)c3c(c(F)c1OC)CN(C(=O)C[C@H](C)C(=O)O)C3)CN(C(=O)C[C@H](C)C(=O)O)C2
• InChI: InChI=1S/C32H39FN2O10/c1-17(31(38)39)9-26(36)34-13-20-11-24(42-4)25(12-21(20)14-34)44-7-6-8-45-29-19(3)22-15-35(27(37)10-18(2)32(40)41)16-23(22)28(33)30(29)43-5/h11-12,17-18H,6-10,13-16H2,1-5H3,(H,38,39)(H,40,41)/t17-,18-/m0/s1
• InChIKey: HWOHNXWYWOKDDO-ROUUACIJSA-N
• XLogP: 3.91
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-fluoro-6-methoxy-4-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]-7-fluoro-6-methoxy-4-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 167241591) is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-fluoro-6-methoxy-4-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]-7-fluoro-6-methoxy-4-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]-7-fluoro-6-methoxy-4-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2c(cc1OCCCOc1c(C)c3c(c(F)c1OC)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]-7-fluoro-6-methoxy-4-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is HWOHNXWYWOKDDO-ROUUACIJSA-N. The full InChI is InChI=1S/C32H39FN2O10/c1-17(31(38)39)9-26(36)34-13-20-11-24(42-4)25(12-21(20)14-34)44-7-6-8-45-29-19(3)22-15-35(27(37)10-18(2)32(40)41)16-23(22)28(33)30(29)43-5/h11-12,17-18H,6-10,13-16H2,1-5H3,(H,38,39)(H,40,41)/t17-,18-/m0/s1.

What are the key properties of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-fluoro-6-methoxy-4-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]-7-fluoro-6-methoxy-4-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 3.91, 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]-7-fluoro-6-methoxy-4-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 167241591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).