2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide

C48H88N6O5 — CID 59935075

IUPAC2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide
SMILESCCCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1)C(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C48H88N6O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-35-50-44(55)34-33-40(45(56)51-36-26-24-22-20-18-16-14-12-10-8-6-4-2)52-46(57)42-31-28-38-53(42)48(59)43-32-29-39-54(43)47(58)41-30-27-37-49-41/h40-43,49H,3-39H2,1-2H3,(H,50,55)(H,51,56)(H,52,57)
InChIKeyGDIUVMXWHZNLPG-UHFFFAOYSA-N
MW829.27 g/mol
LogP8.62
Rot. Bonds34

About 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide

2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide (PubChem CID 59935075) has the molecular formula C48H88N6O5 and a molecular weight of 829.27 g/mol. Its IUPAC name is 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide.

Molecular Properties

Compound Name2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide
PubChem CID59935075
Molecular FormulaC48H88N6O5
Molecular Weight829.27 g/mol
Exact Mass828.68
IUPAC Name2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide
SMILESCCCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1)C(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C48H88N6O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-35-50-44(55)34-33-40(45(56)51-36-26-24-22-20-18-16-14-12-10-8-6-4-2)52-46(57)42-31-28-38-53(42)48(59)43-32-29-39-54(43)47(58)41-30-27-37-49-41/h40-43,49H,3-39H2,1-2H3,(H,50,55)(H,51,56)(H,52,57)
InChIKeyGDIUVMXWHZNLPG-UHFFFAOYSA-N
XLogP8.62
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.27
LogP ≤ 58.62
H-Bond Donors ≤ 54
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 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide?
The IUPAC name of 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide (CID 59935075) is 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide.
What is the SMILES notation for 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide?
The canonical SMILES for 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide is CCCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1)C(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide?
The InChIKey is GDIUVMXWHZNLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H88N6O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-35-50-44(55)34-33-40(45(56)51-36-26-24-22-20-18-16-14-12-10-8-6-4-2)52-46(57)42-31-28-38-53(42)48(59)43-32-29-39-54(43)47(58)41-30-27-37-49-41/h40-43,49H,3-39H2,1-2H3,(H,50,55)(H,51,56)(H,52,57).
What are the key properties of 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide?
2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide has a molecular weight of 829.27 g/mol, XLogP of 8.62, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide is sourced from PubChem (CID 59935075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).