4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide

C48H48N2O4 — CID 90292871

IUPAC4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCCCOCCOCCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C48H48N2O4/c51-43(13-3-7-33-15-17-39-21-19-35-9-1-11-37-23-25-41(33)47(39)45(35)37)49-27-5-29-53-31-32-54-30-6-28-50-44(52)14-4-8-34-16-18-40-22-20-36-10-2-12-38-24-26-42(34)48(40)46(36)38/h1-2,9-12,15-26H,3-8,13-14,27-32H2,(H,49,51)(H,50,52)
InChIKeyFGEUDHVVHNCZCM-UHFFFAOYSA-N
MW716.92 g/mol
LogP9.87
Rot. Bonds19

About 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide

4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide (PubChem CID 90292871) has the molecular formula C48H48N2O4 and a molecular weight of 716.92 g/mol. Its IUPAC name is 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide.

Molecular Properties

Compound Name4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
PubChem CID90292871
Molecular FormulaC48H48N2O4
Molecular Weight716.92 g/mol
Exact Mass716.36
IUPAC Name4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCCCOCCOCCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C48H48N2O4/c51-43(13-3-7-33-15-17-39-21-19-35-9-1-11-37-23-25-41(33)47(39)45(35)37)49-27-5-29-53-31-32-54-30-6-28-50-44(52)14-4-8-34-16-18-40-22-20-36-10-2-12-38-24-26-42(34)48(40)46(36)38/h1-2,9-12,15-26H,3-8,13-14,27-32H2,(H,49,51)(H,50,52)
InChIKeyFGEUDHVVHNCZCM-UHFFFAOYSA-N
XLogP9.87
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
CID 71346710
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide
CID 101118584
4-pyren-1-ylbutanoic acid
CID 158173508
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566
tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 102071674
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694

Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide?
The IUPAC name of 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide (CID 90292871) is 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide.
What is the SMILES notation for 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide?
The canonical SMILES for 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCCCOCCOCCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide?
The InChIKey is FGEUDHVVHNCZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O4/c51-43(13-3-7-33-15-17-39-21-19-35-9-1-11-37-23-25-41(33)47(39)45(35)37)49-27-5-29-53-31-32-54-30-6-28-50-44(52)14-4-8-34-16-18-40-22-20-36-10-2-12-38-24-26-42(34)48(40)46(36)38/h1-2,9-12,15-26H,3-8,13-14,27-32H2,(H,49,51)(H,50,52).
What are the key properties of 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide?
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide has a molecular weight of 716.92 g/mol, XLogP of 9.87, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide is sourced from PubChem (CID 90292871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).