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

C31H36BrFN2O10 — CID 167241957

About (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-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-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 167241957) has the molecular formula C31H36BrFN2O10 and a molecular weight of 695.54 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-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-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 167241957
• Molecular Formula: C31H36BrFN2O10
• Molecular Weight: 695.54 g/mol
• Exact Mass: 694.15
• IUPAC Name: (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2c(cc1OCCCOc1c(F)c3c(c(Br)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/C31H36BrFN2O10/c1-16(30(38)39)8-24(36)34-12-18-10-22(42-3)23(11-19(18)13-34)44-6-5-7-45-29-27(33)21-15-35(25(37)9-17(2)31(40)41)14-20(21)26(32)28(29)43-4/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,38,39)(H,40,41)/t16-,17-/m0/s1
• InChIKey: WFPIEZBOZLZBCB-IRXDYDNUSA-N
• XLogP: 4.36
• 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	695.54
LogP ≤ 5	4.36
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-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-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-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 167241957) is (2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-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-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-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)C3)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-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is WFPIEZBOZLZBCB-IRXDYDNUSA-N. The full InChI is InChI=1S/C31H36BrFN2O10/c1-16(30(38)39)8-24(36)34-12-18-10-22(42-3)23(11-19(18)13-34)44-6-5-7-45-29-27(33)21-15-35(25(37)9-17(2)31(40)41)14-20(21)26(32)28(29)43-4/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-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-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-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 695.54 g/mol, XLogP of 4.36, 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-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 167241957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).