(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate

C35H52N2O5S2 — CID 118026400

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate
SMILESCN(C)C(=O)C(CC1(C)CCC1(C)C(CC(C)(C)C(C)(C)C)C(=O)ON1C(=O)CCC1=O)C(C)(C)SC(=S)c1ccccc1
InChIInChI=1S/C35H52N2O5S2/c1-31(2,3)32(4,5)21-25(29(41)42-37-26(38)17-18-27(37)39)35(9)20-19-34(35,8)22-24(28(40)36(10)11)33(6,7)44-30(43)23-15-13-12-14-16-23/h12-16,24-25H,17-22H2,1-11H3
InChIKeyWKWXGADRVCURGQ-UHFFFAOYSA-N
MW644.94 g/mol
LogP7.46
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate

(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate (PubChem CID 118026400) has the molecular formula C35H52N2O5S2 and a molecular weight of 644.94 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate
PubChem CID118026400
Molecular FormulaC35H52N2O5S2
Molecular Weight644.94 g/mol
Exact Mass644.33
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate
SMILESCN(C)C(=O)C(CC1(C)CCC1(C)C(CC(C)(C)C(C)(C)C)C(=O)ON1C(=O)CCC1=O)C(C)(C)SC(=S)c1ccccc1
InChIInChI=1S/C35H52N2O5S2/c1-31(2,3)32(4,5)21-25(29(41)42-37-26(38)17-18-27(37)39)35(9)20-19-34(35,8)22-24(28(40)36(10)11)33(6,7)44-30(43)23-15-13-12-14-16-23/h12-16,24-25H,17-22H2,1-11H3
InChIKeyWKWXGADRVCURGQ-UHFFFAOYSA-N
XLogP7.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate with MolForge

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Related Compounds

12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid
CID 153283184
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate
CID 167260961
(2,5-dioxopyrrolidin-1-yl) N-[[(2-amino-3-phenylpropanoyl)-methylamino]methyl]carbamate
CID 72641394
2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate
CID 129177137
tert-butyl N-methyl-N-[3-(2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)-3-phenylpropyl]carbamate
CID 68523289
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 2775787
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
1-O-tert-butyl 4-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] 2-acetyloxybutanedioate
CID 122671281
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate (CID 118026400) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate is CN(C)C(=O)C(CC1(C)CCC1(C)C(CC(C)(C)C(C)(C)C)C(=O)ON1C(=O)CCC1=O)C(C)(C)SC(=S)c1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate?
The InChIKey is WKWXGADRVCURGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O5S2/c1-31(2,3)32(4,5)21-25(29(41)42-37-26(38)17-18-27(37)39)35(9)20-19-34(35,8)22-24(28(40)36(10)11)33(6,7)44-30(43)23-15-13-12-14-16-23/h12-16,24-25H,17-22H2,1-11H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate?
(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate has a molecular weight of 644.94 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate is sourced from PubChem (CID 118026400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).