bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate

C49H94N2O5 — CID 164735926

IUPACbis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate
SMILESCC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCCC1)C(C)C
InChIInChI=1S/C49H94N2O5/c1-40(2)28-30-44(42(5)6)38-55-47(53)26-20-16-12-10-14-18-22-33-49(9,50-46(52)32-37-51-35-24-25-36-51)34-23-19-15-11-13-17-21-27-48(54)56-39-45(43(7)8)31-29-41(3)4/h40-45H,10-39H2,1-9H3,(H,50,52)
InChIKeyOAPTXXPDDZPQBR-UHFFFAOYSA-N
MW791.30 g/mol
LogP12.87
Rot. Bonds36

About bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate

bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate (PubChem CID 164735926) has the molecular formula C49H94N2O5 and a molecular weight of 791.30 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate
PubChem CID164735926
Molecular FormulaC49H94N2O5
Molecular Weight791.30 g/mol
Exact Mass790.72
IUPAC Namebis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate
SMILESCC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCCC1)C(C)C
InChIInChI=1S/C49H94N2O5/c1-40(2)28-30-44(42(5)6)38-55-47(53)26-20-16-12-10-14-18-22-33-49(9,50-46(52)32-37-51-35-24-25-36-51)34-23-19-15-11-13-17-21-27-48(54)56-39-45(43(7)8)31-29-41(3)4/h40-45H,10-39H2,1-9H3,(H,50,52)
InChIKeyOAPTXXPDDZPQBR-UHFFFAOYSA-N
XLogP12.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.30
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate?
The IUPAC name of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate (CID 164735926) is bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate is CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCCC1)C(C)C.
What is the InChIKey of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate?
The InChIKey is OAPTXXPDDZPQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94N2O5/c1-40(2)28-30-44(42(5)6)38-55-47(53)26-20-16-12-10-14-18-22-33-49(9,50-46(52)32-37-51-35-24-25-36-51)34-23-19-15-11-13-17-21-27-48(54)56-39-45(43(7)8)31-29-41(3)4/h40-45H,10-39H2,1-9H3,(H,50,52).
What are the key properties of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate?
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate has a molecular weight of 791.30 g/mol, XLogP of 12.87, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate is sourced from PubChem (CID 164735926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).