8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide

C40H48N2O4S2 — CID 158966160

IUPAC8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide
SMILESO=C(CCCCCCCSSCCCCCCCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C40H48N2O4S2/c43-34(16-12-26-42-37(45)24-25-38(42)46)15-7-3-1-5-9-27-47-48-28-10-6-2-4-8-17-36(44)41-29-33-21-20-32-19-18-30-13-11-14-31-22-23-35(33)40(32)39(30)31/h11,13-14,18-25H,1-10,12,15-17,26-29H2,(H,41,44)
InChIKeyJNFPIAIKFFQXOH-UHFFFAOYSA-N
MW684.97 g/mol
LogP9.54
Rot. Bonds23

About 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide

8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide (PubChem CID 158966160) has the molecular formula C40H48N2O4S2 and a molecular weight of 684.97 g/mol. Its IUPAC name is 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide.

Molecular Properties

Compound Name8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide
PubChem CID158966160
Molecular FormulaC40H48N2O4S2
Molecular Weight684.97 g/mol
Exact Mass684.31
IUPAC Name8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide
SMILESO=C(CCCCCCCSSCCCCCCCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C40H48N2O4S2/c43-34(16-12-26-42-37(45)24-25-38(42)46)15-7-3-1-5-9-27-47-48-28-10-6-2-4-8-17-36(44)41-29-33-21-20-32-19-18-30-13-11-14-31-22-23-35(33)40(32)39(30)31/h11,13-14,18-25H,1-10,12,15-17,26-29H2,(H,41,44)
InChIKeyJNFPIAIKFFQXOH-UHFFFAOYSA-N
XLogP9.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(pyren-1-ylmethyl)hexanamide
CID 146294504
1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea
CID 102138819
N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118577605
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
CID 71346710
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178

Frequently Asked Questions

What is the IUPAC name of 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide?
The IUPAC name of 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide (CID 158966160) is 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide.
What is the SMILES notation for 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide?
The canonical SMILES for 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide is O=C(CCCCCCCSSCCCCCCCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide?
The InChIKey is JNFPIAIKFFQXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O4S2/c43-34(16-12-26-42-37(45)24-25-38(42)46)15-7-3-1-5-9-27-47-48-28-10-6-2-4-8-17-36(44)41-29-33-21-20-32-19-18-30-13-11-14-31-22-23-35(33)40(32)39(30)31/h11,13-14,18-25H,1-10,12,15-17,26-29H2,(H,41,44).
What are the key properties of 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide?
8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide has a molecular weight of 684.97 g/mol, XLogP of 9.54, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]disulfanyl]-N-(pyren-1-ylmethyl)octanamide is sourced from PubChem (CID 158966160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).