1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one

C34H48I2N2O6S2 — CID 165078049

IUPAC1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one
SMILESO=C1C(SCCO)CC(O)(CCCCI)N1Cc1ccccc1.O=C1CC(SCCO)C(O)(CCCCI)N1Cc1ccccc1
InChIInChI=1S/2C17H24INO3S/c18-9-5-4-8-17(22)12-15(23-11-10-20)16(21)19(17)13-14-6-2-1-3-7-14;18-9-5-4-8-17(22)15(23-11-10-20)12-16(21)19(17)13-14-6-2-1-3-7-14/h2*1-3,6-7,15,20,22H,4-5,8-13H2
InChIKeyUQLVLLNTBJSVCV-UHFFFAOYSA-N
MW898.71 g/mol
LogP5.61
Rot. Bonds18

About 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one

1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one (PubChem CID 165078049) has the molecular formula C34H48I2N2O6S2 and a molecular weight of 898.71 g/mol. Its IUPAC name is 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one
PubChem CID165078049
Molecular FormulaC34H48I2N2O6S2
Molecular Weight898.71 g/mol
Exact Mass898.10
IUPAC Name1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one
SMILESO=C1C(SCCO)CC(O)(CCCCI)N1Cc1ccccc1.O=C1CC(SCCO)C(O)(CCCCI)N1Cc1ccccc1
InChIInChI=1S/2C17H24INO3S/c18-9-5-4-8-17(22)12-15(23-11-10-20)16(21)19(17)13-14-6-2-1-3-7-14;18-9-5-4-8-17(22)15(23-11-10-20)12-16(21)19(17)13-14-6-2-1-3-7-14/h2*1-3,6-7,15,20,22H,4-5,8-13H2
InChIKeyUQLVLLNTBJSVCV-UHFFFAOYSA-N
XLogP5.61
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.71
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methylpyrrolidin-2-one
CID 164781890
5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one
CID 154691403
(3S)-1-benzyl-5-butyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypyrrolidin-2-one
CID 101212293
1-benzyl-5-hydroxy-5-propylpyrrolidin-2-one
CID 135039839
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
N,N'-bis[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]oxamide
CID 11191037
6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide
CID 102079374
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one
CID 146176601
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 11236060
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one (CID 165078049) is 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one is O=C1C(SCCO)CC(O)(CCCCI)N1Cc1ccccc1.O=C1CC(SCCO)C(O)(CCCCI)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one?
The InChIKey is UQLVLLNTBJSVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H24INO3S/c18-9-5-4-8-17(22)12-15(23-11-10-20)16(21)19(17)13-14-6-2-1-3-7-14;18-9-5-4-8-17(22)15(23-11-10-20)12-16(21)19(17)13-14-6-2-1-3-7-14/h2*1-3,6-7,15,20,22H,4-5,8-13H2.
What are the key properties of 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one?
1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one has a molecular weight of 898.71 g/mol, XLogP of 5.61, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one;1-benzyl-5-hydroxy-4-(2-hydroxyethylsulfanyl)-5-(4-iodobutyl)pyrrolidin-2-one is sourced from PubChem (CID 165078049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).