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

C85H87N5O17S4 — CID 159828220

IUPACbis([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
SMILESCC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCS)cc21.CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCSC(C)=O)cc21.CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCSC(C)=O)cc21.CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCSC3CC(=O)CC3=O)cc21.NO
InChIInChI=1S/C24H23NO5S.2C21H21NO4S.C19H19NO3S.H3NO/c1-14(26)30-13-21-18-5-3-2-4-17(18)19-7-6-15(10-20(19)21)25-24(29)8-9-31-23-12-16(27)11-22(23)28;2*1-13(23)26-12-20-17-6-4-3-5-16(17)18-8-7-15(11-19(18)20)22-21(25)9-10-27-14(2)24;1-12(21)23-11-18-15-5-3-2-4-14(15)16-7-6-13(10-17(16)18)20-19(22)8-9-24;1-2/h2-7,10,21,23H,8-9,11-13H2,1H3,(H,25,29);2*3-8,11,20H,9-10,12H2,1-2H3,(H,22,25);2-7,10,18,24H,8-9,11H2,1H3,(H,20,22);2H,1H2
InChIKeyNNCULQITRNAGDN-UHFFFAOYSA-N
MW1578.92 g/mol
LogP14.62
Rot. Bonds24

About 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

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 (PubChem CID 159828220) has the molecular formula C85H87N5O17S4 and a molecular weight of 1578.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis([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
PubChem CID159828220
Molecular FormulaC85H87N5O17S4
Molecular Weight1578.92 g/mol
Exact Mass1577.50
IUPAC Namebis([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
SMILESCC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCS)cc21.CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCSC(C)=O)cc21.CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCSC(C)=O)cc21.CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCSC3CC(=O)CC3=O)cc21.NO
InChIInChI=1S/C24H23NO5S.2C21H21NO4S.C19H19NO3S.H3NO/c1-14(26)30-13-21-18-5-3-2-4-17(18)19-7-6-15(10-20(19)21)25-24(29)8-9-31-23-12-16(27)11-22(23)28;2*1-13(23)26-12-20-17-6-4-3-5-16(17)18-8-7-15(11-19(18)20)22-21(25)9-10-27-14(2)24;1-12(21)23-11-18-15-5-3-2-4-14(15)16-7-6-13(10-17(16)18)20-19(22)8-9-24;1-2/h2-7,10,21,23H,8-9,11-13H2,1H3,(H,25,29);2*3-8,11,20H,9-10,12H2,1-2H3,(H,22,25);2-7,10,18,24H,8-9,11H2,1H3,(H,20,22);2H,1H2
InChIKeyNNCULQITRNAGDN-UHFFFAOYSA-N
XLogP14.62
TPSA336.13 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001578.92
LogP ≤ 514.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-(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
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 159938128
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-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 162214736
S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
CID 23597232
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
[2-[3-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbamate
CID 90743793
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCS)cc21.CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCSC(C)=O)cc21.CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCSC(C)=O)cc21.CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCSC3CC(=O)CC3=O)cc21.NO.
What is the InChIKey of 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?
The InChIKey is NNCULQITRNAGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S.2C21H21NO4S.C19H19NO3S.H3NO/c1-14(26)30-13-21-18-5-3-2-4-17(18)19-7-6-15(10-20(19)21)25-24(29)8-9-31-23-12-16(27)11-22(23)28;2*1-13(23)26-12-20-17-6-4-3-5-16(17)18-8-7-15(11-19(18)20)22-21(25)9-10-27-14(2)24;1-12(21)23-11-18-15-5-3-2-4-14(15)16-7-6-13(10-17(16)18)20-19(22)8-9-24;1-2/h2-7,10,21,23H,8-9,11-13H2,1H3,(H,25,29);2*3-8,11,20H,9-10,12H2,1-2H3,(H,22,25);2-7,10,18,24H,8-9,11H2,1H3,(H,20,22);2H,1H2.
What are the key properties of 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?
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 has a molecular weight of 1578.92 g/mol, XLogP of 14.62, 24 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159828220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).