[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate

C38H50N2O6S — CID 162214736

IUPAC[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
SMILESO=CCCCCCCCCCCCCCCCSC1CC(=O)N(CCC(=O)Nc2ccc3c(c2)C(COC=O)c2ccccc2-3)C1=O
InChIInChI=1S/C38H50N2O6S/c41-23-15-11-9-7-5-3-1-2-4-6-8-10-12-16-24-47-35-26-37(44)40(38(35)45)22-21-36(43)39-29-19-20-32-30-17-13-14-18-31(30)34(27-46-28-42)33(32)25-29/h13-14,17-20,23,25,28,34-35H,1-12,15-16,21-22,24,26-27H2,(H,39,43)
InChIKeySAQDEYPZMMDDIK-UHFFFAOYSA-N
MW662.89 g/mol
LogP7.82
Rot. Bonds24

About [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate

[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate (PubChem CID 162214736) has the molecular formula C38H50N2O6S and a molecular weight of 662.89 g/mol. Its IUPAC name is [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate.

Molecular Properties

Compound Name[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
PubChem CID162214736
Molecular FormulaC38H50N2O6S
Molecular Weight662.89 g/mol
Exact Mass662.34
IUPAC Name[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
SMILESO=CCCCCCCCCCCCCCCCSC1CC(=O)N(CCC(=O)Nc2ccc3c(c2)C(COC=O)c2ccccc2-3)C1=O
InChIInChI=1S/C38H50N2O6S/c41-23-15-11-9-7-5-3-1-2-4-6-8-10-12-16-24-47-35-26-37(44)40(38(35)45)22-21-36(43)39-29-19-20-32-30-17-13-14-18-31(30)34(27-46-28-42)33(32)25-29/h13-14,17-20,23,25,28,34-35H,1-12,15-16,21-22,24,26-27H2,(H,39,43)
InChIKeySAQDEYPZMMDDIK-UHFFFAOYSA-N
XLogP7.82
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.89
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 159938128
11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide
CID 160610245
[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate
CID 159552388
5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium
CID 59324396
5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium
CID 59324403
(2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate
CID 50898555
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate
CID 118375032
[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide
CID 158176978
benzotriazol-1-yl [2-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbonate;(2,5-dioxopyrrolidin-1-yl) [2-(methylcarbamoylamino)-9H-fluoren-9-yl]methyl carbonate;9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid;sulfur trioxide
CID 158455559
[2-[3-(5-hydroxy-3-methylsulfanyl-2-oxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 91265178
[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 90731632
bis([2-(3-acetylsulfanylpropanoylamino)-9H-fluoren-9-yl]methyl acetate);[2-[3-(2,4-dioxocyclopentyl)sulfanylpropanoylamino]-9H-fluoren-9-yl]methyl acetate;hydroxylamine;[2-(3-sulfanylpropanoylamino)-9H-fluoren-9-yl]methyl acetate
CID 159828220

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate?
The IUPAC name of [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate (CID 162214736) is [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate.
What is the SMILES notation for [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate?
The canonical SMILES for [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate is O=CCCCCCCCCCCCCCCCSC1CC(=O)N(CCC(=O)Nc2ccc3c(c2)C(COC=O)c2ccccc2-3)C1=O.
What is the InChIKey of [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate?
The InChIKey is SAQDEYPZMMDDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O6S/c41-23-15-11-9-7-5-3-1-2-4-6-8-10-12-16-24-47-35-26-37(44)40(38(35)45)22-21-36(43)39-29-19-20-32-30-17-13-14-18-31(30)34(27-46-28-42)33(32)25-29/h13-14,17-20,23,25,28,34-35H,1-12,15-16,21-22,24,26-27H2,(H,39,43).
What are the key properties of [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate?
[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate has a molecular weight of 662.89 g/mol, XLogP of 7.82, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate is sourced from PubChem (CID 162214736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).