bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid

C51H55ClN6O20S2 — CID 160648119

IUPACbis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid
SMILESCCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(CC(=O)NC)ccc1-2.CCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(CC(=O)NC)ccc1-2.CS(=O)(=O)O.O=S(=O)(O)Cl
InChIInChI=1S/2C25H25N3O7.CH4O3S.ClHO3S/c2*1-3-21(29)27-15-5-7-17-16-6-4-14(11-22(30)26-2)10-18(16)20(19(17)12-15)13-34-25(33)35-28-23(31)8-9-24(28)32;2*1-5(2,3)4/h2*4-7,10,12,20H,3,8-9,11,13H2,1-2H3,(H,26,30)(H,27,29);1H3,(H,2,3,4);(H,2,3,4)
InChIKeyCUOQFARFJJJCIS-UHFFFAOYSA-N
MW1171.61 g/mol
LogP4.84
Rot. Bonds14

About bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid

bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid (PubChem CID 160648119) has the molecular formula C51H55ClN6O20S2 and a molecular weight of 1171.61 g/mol. Its IUPAC name is bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid.

Molecular Properties

Compound Namebis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid
PubChem CID160648119
Molecular FormulaC51H55ClN6O20S2
Molecular Weight1171.61 g/mol
Exact Mass1170.26
IUPAC Namebis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid
SMILESCCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(CC(=O)NC)ccc1-2.CCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(CC(=O)NC)ccc1-2.CS(=O)(=O)O.O=S(=O)(O)Cl
InChIInChI=1S/2C25H25N3O7.CH4O3S.ClHO3S/c2*1-3-21(29)27-15-5-7-17-16-6-4-14(11-22(30)26-2)10-18(16)20(19(17)12-15)13-34-25(33)35-28-23(31)8-9-24(28)32;2*1-5(2,3)4/h2*4-7,10,12,20H,3,8-9,11,13H2,1-2H3,(H,26,30)(H,27,29);1H3,(H,2,3,4);(H,2,3,4)
InChIKeyCUOQFARFJJJCIS-UHFFFAOYSA-N
XLogP4.84
TPSA370.96 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.61
LogP ≤ 54.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2,7-bis(propanoylamino)-9H-fluoren-9-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 118088024
9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid
CID 58372655
[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 118632709
[2,7-bis(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;9H-fluorene-2,7-diamine
CID 161186199
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-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine
CID 159430179
(2,5-dioxopyrrolidin-1-yl) [2-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 122675799
(2,5-dioxopyrrolidin-1-yl) [2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-5-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate
CID 58776041
[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 90731632
N-(9-formyl-9H-fluoren-2-yl)propanamide
CID 89102901
[2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 172844336
3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid
CID 88564207

Frequently Asked Questions

What is the IUPAC name of bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid?
The IUPAC name of bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid (CID 160648119) is bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid.
What is the SMILES notation for bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid?
The canonical SMILES for bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid is CCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(CC(=O)NC)ccc1-2.CCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(CC(=O)NC)ccc1-2.CS(=O)(=O)O.O=S(=O)(O)Cl.
What is the InChIKey of bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid?
The InChIKey is CUOQFARFJJJCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25N3O7.CH4O3S.ClHO3S/c2*1-3-21(29)27-15-5-7-17-16-6-4-14(11-22(30)26-2)10-18(16)20(19(17)12-15)13-34-25(33)35-28-23(31)8-9-24(28)32;2*1-5(2,3)4/h2*4-7,10,12,20H,3,8-9,11,13H2,1-2H3,(H,26,30)(H,27,29);1H3,(H,2,3,4);(H,2,3,4).
What are the key properties of bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid?
bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid has a molecular weight of 1171.61 g/mol, XLogP of 4.84, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid is sourced from PubChem (CID 160648119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).