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

C33H41ClN2O10 — CID 174242333

IUPAC4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCCCOc1c(C)c3c(c(Cl)c1OC)CN(C(=O)C[C@H](C)C(=O)O)C3C)CN(C(=O)CC(C)C(=O)O)C2
InChIInChI=1S/C33H41ClN2O10/c1-17(32(39)40)10-26(37)35-14-21-12-24(43-5)25(13-22(21)15-35)45-8-7-9-46-30-19(3)28-20(4)36(27(38)11-18(2)33(41)42)16-23(28)29(34)31(30)44-6/h12-13,17-18,20H,7-11,14-16H2,1-6H3,(H,39,40)(H,41,42)/t17?,18-,20?/m0/s1
InChIKeyQAEZRJWCRMVRAM-FDYSRKEFSA-N
MW661.15 g/mol
LogP4.98
Rot. Bonds14

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

4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174242333) has the molecular formula C33H41ClN2O10 and a molecular weight of 661.15 g/mol. Its IUPAC name is 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID174242333
Molecular FormulaC33H41ClN2O10
Molecular Weight661.15 g/mol
Exact Mass660.24
IUPAC Name4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCCCOc1c(C)c3c(c(Cl)c1OC)CN(C(=O)C[C@H](C)C(=O)O)C3C)CN(C(=O)CC(C)C(=O)O)C2
InChIInChI=1S/C33H41ClN2O10/c1-17(32(39)40)10-26(37)35-14-21-12-24(43-5)25(13-22(21)15-35)45-8-7-9-46-30-19(3)28-20(4)36(27(38)11-18(2)33(41)42)16-23(28)29(34)31(30)44-6/h12-13,17-18,20H,7-11,14-16H2,1-6H3,(H,39,40)(H,41,42)/t17?,18-,20?/m0/s1
InChIKeyQAEZRJWCRMVRAM-FDYSRKEFSA-N
XLogP4.98
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.15
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-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 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 174242333) is 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-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 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-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(Cl)c1OC)CN(C(=O)C[C@H](C)C(=O)O)C3C)CN(C(=O)CC(C)C(=O)O)C2.
What is the InChIKey of 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is QAEZRJWCRMVRAM-FDYSRKEFSA-N. The full InChI is InChI=1S/C33H41ClN2O10/c1-17(32(39)40)10-26(37)35-14-21-12-24(43-5)25(13-22(21)15-35)45-8-7-9-46-30-19(3)28-20(4)36(27(38)11-18(2)33(41)42)16-23(28)29(34)31(30)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 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-dimethyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-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 661.15 g/mol, XLogP of 4.98, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-chloro-6-methoxy-3,4-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 174242333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).