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

C49H90N6O5 — CID 59935104

IUPAC2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide
SMILESCCCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C)C(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C49H90N6O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-36-50-45(56)35-34-41(46(57)51-37-27-25-23-21-19-17-15-13-11-9-7-5-2)52-47(58)42-31-29-39-54(42)49(60)44-33-30-40-55(44)48(59)43-32-28-38-53(43)3/h41-44H,4-40H2,1-3H3,(H,50,56)(H,51,57)(H,52,58)
InChIKeyONHJREIJCAMNKZ-UHFFFAOYSA-N
MW843.30 g/mol
LogP8.96
Rot. Bonds34

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

2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide (PubChem CID 59935104) has the molecular formula C49H90N6O5 and a molecular weight of 843.30 g/mol. Its IUPAC name is 2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide.

Molecular Properties

Compound Name2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide
PubChem CID59935104
Molecular FormulaC49H90N6O5
Molecular Weight843.30 g/mol
Exact Mass842.70
IUPAC Name2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide
SMILESCCCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C)C(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C49H90N6O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-36-50-45(56)35-34-41(46(57)51-37-27-25-23-21-19-17-15-13-11-9-7-5-2)52-47(58)42-31-29-39-54(42)49(60)44-33-30-40-55(44)48(59)43-32-28-38-53(43)3/h41-44H,4-40H2,1-3H3,(H,50,56)(H,51,57)(H,52,58)
InChIKeyONHJREIJCAMNKZ-UHFFFAOYSA-N
XLogP8.96
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.30
LogP ≤ 58.96
H-Bond Donors ≤ 53
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-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide?
The IUPAC name of 2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide (CID 59935104) is 2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide.
What is the SMILES notation for 2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide?
The canonical SMILES for 2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide is CCCCCCCCCCCCCCNC(=O)CCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C)C(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide?
The InChIKey is ONHJREIJCAMNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H90N6O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-36-50-45(56)35-34-41(46(57)51-37-27-25-23-21-19-17-15-13-11-9-7-5-2)52-47(58)42-31-29-39-54(42)49(60)44-33-30-40-55(44)48(59)43-32-28-38-53(43)3/h41-44H,4-40H2,1-3H3,(H,50,56)(H,51,57)(H,52,58).
What are the key properties of 2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide?
2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide has a molecular weight of 843.30 g/mol, XLogP of 8.96, 34 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(1-methylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N,N'-di(tetradecyl)pentanediamide is sourced from PubChem (CID 59935104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).