[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate

C23H22N2O5S — CID 159938128

IUPAC[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate
SMILESCSC1CC(=O)N(CCC(=O)Nc2ccc3c(c2)C(COC=O)c2ccccc2-3)C1=O
InChIInChI=1S/C23H22N2O5S/c1-31-20-11-22(28)25(23(20)29)9-8-21(27)24-14-6-7-17-15-4-2-3-5-16(15)19(12-30-13-26)18(17)10-14/h2-7,10,13,19-20H,8-9,11-12H2,1H3,(H,24,27)
InChIKeyBOMAWAPNMPKOQH-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.79
Rot. Bonds8

About [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate

[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate (PubChem CID 159938128) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate.

Molecular Properties

Compound Name[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate
PubChem CID159938128
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate
SMILESCSC1CC(=O)N(CCC(=O)Nc2ccc3c(c2)C(COC=O)c2ccccc2-3)C1=O
InChIInChI=1S/C23H22N2O5S/c1-31-20-11-22(28)25(23(20)29)9-8-21(27)24-14-6-7-17-15-4-2-3-5-16(15)19(12-30-13-26)18(17)10-14/h2-7,10,13,19-20H,8-9,11-12H2,1H3,(H,24,27)
InChIKeyBOMAWAPNMPKOQH-UHFFFAOYSA-N
XLogP2.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 162214736
[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
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
(2,5-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-(5-hydroxy-3-methylsulfanyl-2-oxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 91265178
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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 90731632
5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium
CID 59324396
[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl formate
CID 159552388
9H-fluoren-9-ylmethyl N-[2-oxo-2-[2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]ethylamino]ethyl]carbamate;N-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]ethanamine;3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]ethyl]propanamide;tris(tritium monohydride)
CID 158411422
N-[(Z)-2-hydroxyethenyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 173466096
[2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate
CID 90743793

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate?
The IUPAC name of [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate (CID 159938128) is [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate.
What is the SMILES notation for [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate?
The canonical SMILES for [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate is CSC1CC(=O)N(CCC(=O)Nc2ccc3c(c2)C(COC=O)c2ccccc2-3)C1=O.
What is the InChIKey of [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate?
The InChIKey is BOMAWAPNMPKOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-31-20-11-22(28)25(23(20)29)9-8-21(27)24-14-6-7-17-15-4-2-3-5-16(15)19(12-30-13-26)18(17)10-14/h2-7,10,13,19-20H,8-9,11-12H2,1H3,(H,24,27).
What are the key properties of [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate?
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate has a molecular weight of 438.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate is sourced from PubChem (CID 159938128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).