disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

C31H32FNNa2O10S — CID 171422881

IUPACdisodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOc1cc2c(cc1OCCCOc1c(OC)cc3sc(C(=O)C[C@H](C)C(=O)[O-])cc3c1F)CN(C(=O)C[C@H](C)C(=O)[O-])C2.[Na+].[Na+]
InChIInChI=1S/C31H34FNO10S.2Na/c1-16(30(36)37)8-21(34)26-12-20-25(44-26)13-24(41-4)29(28(20)32)43-7-5-6-42-23-11-19-15-33(14-18(19)10-22(23)40-3)27(35)9-17(2)31(38)39;;/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,36,37)(H,38,39);;/q;2*+1/p-2/t16-,17-;;/m0../s1
InChIKeyGZBILVBPIPRNKC-SZKOKKDDSA-L
MW675.64 g/mol
LogP-3.51
Rot. Bonds15

About disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (PubChem CID 171422881) has the molecular formula C31H32FNNa2O10S and a molecular weight of 675.64 g/mol. Its IUPAC name is disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namedisodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
PubChem CID171422881
Molecular FormulaC31H32FNNa2O10S
Molecular Weight675.64 g/mol
Exact Mass675.15
IUPAC Namedisodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOc1cc2c(cc1OCCCOc1c(OC)cc3sc(C(=O)C[C@H](C)C(=O)[O-])cc3c1F)CN(C(=O)C[C@H](C)C(=O)[O-])C2.[Na+].[Na+]
InChIInChI=1S/C31H34FNO10S.2Na/c1-16(30(36)37)8-21(34)26-12-20-25(44-26)13-24(41-4)29(28(20)32)43-7-5-6-42-23-11-19-15-33(14-18(19)10-22(23)40-3)27(35)9-17(2)31(38)39;;/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,36,37)(H,38,39);;/q;2*+1/p-2/t16-,17-;;/m0../s1
InChIKeyGZBILVBPIPRNKC-SZKOKKDDSA-L
XLogP-3.51
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.64
LogP ≤ 5-3.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The IUPAC name of disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (CID 171422881) is disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The canonical SMILES for disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is COc1cc2c(cc1OCCCOc1c(OC)cc3sc(C(=O)C[C@H](C)C(=O)[O-])cc3c1F)CN(C(=O)C[C@H](C)C(=O)[O-])C2.[Na+].[Na+].
What is the InChIKey of disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The InChIKey is GZBILVBPIPRNKC-SZKOKKDDSA-L. The full InChI is InChI=1S/C31H34FNO10S.2Na/c1-16(30(36)37)8-21(34)26-12-20-25(44-26)13-24(41-4)29(28(20)32)43-7-5-6-42-23-11-19-15-33(14-18(19)10-22(23)40-3)27(35)9-17(2)31(38)39;;/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,36,37)(H,38,39);;/q;2*+1/p-2/t16-,17-;;/m0../s1.
What are the key properties of disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate has a molecular weight of 675.64 g/mol, XLogP of -3.51, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-4-[5-[3-[[2-[(3S)-3-carboxylatobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 171422881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).