lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate

C26H31FLiN3O5 — CID 175969856

IUPAClithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1C(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2.[Li+]
InChIInChI=1S/C26H32FN3O5.Li/c27-20-4-3-18-13-29(14-19(18)7-20)22(31)12-28-25-8-16-6-17(9-25)11-26(10-16,15-25)35-24(34)30-5-1-2-21(30)23(32)33;/h3-4,7,16-17,21,28H,1-2,5-6,8-15H2,(H,32,33);/q;+1/p-1/t16?,17?,21-,25?,26?;/m0./s1
InChIKeyVSPXVZROOFMADG-ZOMZRNQBSA-M
MW491.49 g/mol
LogP-1.30
Rot. Bonds5

About lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate

lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate (PubChem CID 175969856) has the molecular formula C26H31FLiN3O5 and a molecular weight of 491.49 g/mol. Its IUPAC name is lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namelithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate
PubChem CID175969856
Molecular FormulaC26H31FLiN3O5
Molecular Weight491.49 g/mol
Exact Mass491.24
IUPAC Namelithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1C(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2.[Li+]
InChIInChI=1S/C26H32FN3O5.Li/c27-20-4-3-18-13-29(14-19(18)7-20)22(31)12-28-25-8-16-6-17(9-25)11-26(10-16,15-25)35-24(34)30-5-1-2-21(30)23(32)33;/h3-4,7,16-17,21,28H,1-2,5-6,8-15H2,(H,32,33);/q;+1/p-1/t16?,17?,21-,25?,26?;/m0./s1
InChIKeyVSPXVZROOFMADG-ZOMZRNQBSA-M
XLogP-1.30
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate (CID 175969856) is lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate is O=C([O-])[C@@H]1CCCN1C(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2.[Li+].
What is the InChIKey of lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is VSPXVZROOFMADG-ZOMZRNQBSA-M. The full InChI is InChI=1S/C26H32FN3O5.Li/c27-20-4-3-18-13-29(14-19(18)7-20)22(31)12-28-25-8-16-6-17(9-25)11-26(10-16,15-25)35-24(34)30-5-1-2-21(30)23(32)33;/h3-4,7,16-17,21,28H,1-2,5-6,8-15H2,(H,32,33);/q;+1/p-1/t16?,17?,21-,25?,26?;/m0./s1.
What are the key properties of lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate?
lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 491.49 g/mol, XLogP of -1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175969856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).