bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate

C40H44N2O8 — CID 66673234

IUPACbis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate
SMILESC[C@@](N)(CCc1ccc(C#CCCOc2ccccc2)o1)COC(=O)C(=O)OC[C@](C)(N)CCc1ccc(C#CCCOc2ccccc2)o1
InChIInChI=1S/C40H44N2O8/c1-39(41,25-23-35-21-19-33(49-35)17-9-11-27-45-31-13-5-3-6-14-31)29-47-37(43)38(44)48-30-40(2,42)26-24-36-22-20-34(50-36)18-10-12-28-46-32-15-7-4-8-16-32/h3-8,13-16,19-22H,11-12,23-30,41-42H2,1-2H3/t39-,40-/m1/s1
InChIKeyDESLGKHAQLWKHJ-XRSDMRJBSA-N
MW680.80 g/mol
LogP5.60
Rot. Bonds16

About bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate

bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate (PubChem CID 66673234) has the molecular formula C40H44N2O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate.

Molecular Properties

Compound Namebis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate
PubChem CID66673234
Molecular FormulaC40H44N2O8
Molecular Weight680.80 g/mol
Exact Mass680.31
IUPAC Namebis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate
SMILESC[C@@](N)(CCc1ccc(C#CCCOc2ccccc2)o1)COC(=O)C(=O)OC[C@](C)(N)CCc1ccc(C#CCCOc2ccccc2)o1
InChIInChI=1S/C40H44N2O8/c1-39(41,25-23-35-21-19-33(49-35)17-9-11-27-45-31-13-5-3-6-14-31)29-47-37(43)38(44)48-30-40(2,42)26-24-36-22-20-34(50-36)18-10-12-28-46-32-15-7-4-8-16-32/h3-8,13-16,19-22H,11-12,23-30,41-42H2,1-2H3/t39-,40-/m1/s1
InChIKeyDESLGKHAQLWKHJ-XRSDMRJBSA-N
XLogP5.60
TPSA149.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate?
The IUPAC name of bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate (CID 66673234) is bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate.
What is the SMILES notation for bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate?
The canonical SMILES for bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate is C[C@@](N)(CCc1ccc(C#CCCOc2ccccc2)o1)COC(=O)C(=O)OC[C@](C)(N)CCc1ccc(C#CCCOc2ccccc2)o1.
What is the InChIKey of bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate?
The InChIKey is DESLGKHAQLWKHJ-XRSDMRJBSA-N. The full InChI is InChI=1S/C40H44N2O8/c1-39(41,25-23-35-21-19-33(49-35)17-9-11-27-45-31-13-5-3-6-14-31)29-47-37(43)38(44)48-30-40(2,42)26-24-36-22-20-34(50-36)18-10-12-28-46-32-15-7-4-8-16-32/h3-8,13-16,19-22H,11-12,23-30,41-42H2,1-2H3/t39-,40-/m1/s1.
What are the key properties of bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate?
bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate has a molecular weight of 680.80 g/mol, XLogP of 5.60, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate is sourced from PubChem (CID 66673234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).