[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate

C34H44N4O7S — CID 118375032

IUPAC[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate
SMILESCCNC(CCCCCNC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCN3C(=O)CC(SC)C3=O)cc21)C(=O)CCO
InChIInChI=1S/C34H44N4O7S/c1-3-35-28(29(40)15-18-39)11-5-4-8-16-36-34(44)45-21-27-24-10-7-6-9-23(24)25-13-12-22(19-26(25)27)37-31(41)14-17-38-32(42)20-30(46-2)33(38)43/h6-7,9-10,12-13,19,27-28,30,35,39H,3-5,8,11,14-18,20-21H2,1-2H3,(H,36,44)(H,37,41)
InChIKeySTRQIRQGNJMFRI-UHFFFAOYSA-N
MW652.81 g/mol
LogP3.83
Rot. Bonds18

About [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate

[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate (PubChem CID 118375032) has the molecular formula C34H44N4O7S and a molecular weight of 652.81 g/mol. Its IUPAC name is [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate.

Molecular Properties

Compound Name[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate
PubChem CID118375032
Molecular FormulaC34H44N4O7S
Molecular Weight652.81 g/mol
Exact Mass652.29
IUPAC Name[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate
SMILESCCNC(CCCCCNC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCN3C(=O)CC(SC)C3=O)cc21)C(=O)CCO
InChIInChI=1S/C34H44N4O7S/c1-3-35-28(29(40)15-18-39)11-5-4-8-16-36-34(44)45-21-27-24-10-7-6-9-23(24)25-13-12-22(19-26(25)27)37-31(41)14-17-38-32(42)20-30(46-2)33(38)43/h6-7,9-10,12-13,19,27-28,30,35,39H,3-5,8,11,14-18,20-21H2,1-2H3,(H,36,44)(H,37,41)
InChIKeySTRQIRQGNJMFRI-UHFFFAOYSA-N
XLogP3.83
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.81
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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
[2-[3-(5-hydroxy-3-methylsulfanyl-2-oxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 91265178
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-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 162214736
(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-(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
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
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
4-[[1-(ethylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 166964497
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate?
The IUPAC name of [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) is [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate.
What is the SMILES notation for [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate?
The canonical SMILES for [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate is CCNC(CCCCCNC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCN3C(=O)CC(SC)C3=O)cc21)C(=O)CCO.
What is the InChIKey of [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate?
The InChIKey is STRQIRQGNJMFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O7S/c1-3-35-28(29(40)15-18-39)11-5-4-8-16-36-34(44)45-21-27-24-10-7-6-9-23(24)25-13-12-22(19-26(25)27)37-31(41)14-17-38-32(42)20-30(46-2)33(38)43/h6-7,9-10,12-13,19,27-28,30,35,39H,3-5,8,11,14-18,20-21H2,1-2H3,(H,36,44)(H,37,41).
What are the key properties of [2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate?
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate has a molecular weight of 652.81 g/mol, XLogP of 3.83, 18 rotatable bonds, 4 hydrogen bond donors, and 9 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 N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate is sourced from PubChem (CID 118375032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).