[2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate

C25H27N3O5S — CID 90743793

IUPAC[2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate
SMILESCC(C)Sc1cc(O)n(CCC(=O)Nc2ccc3c(c2)C(COC(N)=O)c2ccccc2-3)c1O
InChIInChI=1S/C25H27N3O5S/c1-14(2)34-21-12-23(30)28(24(21)31)10-9-22(29)27-15-7-8-18-16-5-3-4-6-17(16)20(19(18)11-15)13-33-25(26)32/h3-8,11-12,14,20,30-31H,9-10,13H2,1-2H3,(H2,26,32)(H,27,29)
InChIKeySTLFVNGTTVRNRT-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.64
Rot. Bonds8

About [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate

[2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate (PubChem CID 90743793) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate.

Molecular Properties

Compound Name[2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate
PubChem CID90743793
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name[2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate
SMILESCC(C)Sc1cc(O)n(CCC(=O)Nc2ccc3c(c2)C(COC(N)=O)c2ccccc2-3)c1O
InChIInChI=1S/C25H27N3O5S/c1-14(2)34-21-12-23(30)28(24(21)31)10-9-22(29)27-15-7-8-18-16-5-3-4-6-17(16)20(19(18)11-15)13-33-25(26)32/h3-8,11-12,14,20,30-31H,9-10,13H2,1-2H3,(H2,26,32)(H,27,29)
InChIKeySTLFVNGTTVRNRT-UHFFFAOYSA-N
XLogP4.64
TPSA126.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 90731632
[2-[3-(5-hydroxy-3-methylsulfanyl-2-oxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 91265178
16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid
CID 90967624
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 159938128
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
(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
(2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate
CID 91403818
[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 118632709
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
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 acetate;sulfur trioxide
CID 158176978
[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 162214736

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate?
The IUPAC name of [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate (CID 90743793) is [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate.
What is the SMILES notation for [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate?
The canonical SMILES for [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate is CC(C)Sc1cc(O)n(CCC(=O)Nc2ccc3c(c2)C(COC(N)=O)c2ccccc2-3)c1O.
What is the InChIKey of [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate?
The InChIKey is STLFVNGTTVRNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-14(2)34-21-12-23(30)28(24(21)31)10-9-22(29)27-15-7-8-18-16-5-3-4-6-17(16)20(19(18)11-15)13-33-25(26)32/h3-8,11-12,14,20,30-31H,9-10,13H2,1-2H3,(H2,26,32)(H,27,29).
What are the key properties of [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate?
[2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate has a molecular weight of 481.57 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate is sourced from PubChem (CID 90743793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).