methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate

C27H32N2O5S — CID 135026250

IUPACmethyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)C1C(CSC(C)=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H32N2O5S/c1-20(30)35-19-23-26(24(31)15-9-10-16-25(32)34-2)29(18-22-13-7-4-8-14-22)27(33)28(23)17-21-11-5-3-6-12-21/h3-8,11-14,23,26H,9-10,15-19H2,1-2H3
InChIKeyQDGREPUVDXHPON-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.44
Rot. Bonds12

About methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate

methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate (PubChem CID 135026250) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate
PubChem CID135026250
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Namemethyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)C1C(CSC(C)=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H32N2O5S/c1-20(30)35-19-23-26(24(31)15-9-10-16-25(32)34-2)29(18-22-13-7-4-8-14-22)27(33)28(23)17-21-11-5-3-6-12-21/h3-8,11-14,23,26H,9-10,15-19H2,1-2H3
InChIKeyQDGREPUVDXHPON-UHFFFAOYSA-N
XLogP4.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-(-)-1,3-Dibenzylhexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric Acid
CID 10971943
ethyl (5Z)-5-[(3aS,6aR)-1,3-dibenzyl-hexahydro-2-oxo-4H-thieno[3,4-d]imidazol-4-yliden]pentanoate
CID 11374355
methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 10895448
methyl 6-[(4R,5R)-1,3-dibenzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate
CID 73333980
methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate
CID 73333981
methyl 6-[(4R,5R)-5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate
CID 73333982
8-O-tert-butyl 7-O-methyl (1R,4R,7R)-2-benzyl-3-oxo-1-phenyl-5-thia-2,8-diazaspiro[3.4]octane-7,8-dicarboxylate
CID 101372534
(+/-)-N,N'-di-benzyl-4-hydroxybiotin
CID 129819899
1,3-Diethyl ester 2-[3-[(3aS,4S,6aR)-hexahydro-2-oxo-1,3-bis(phenylmethyl)-1H-thieno[3,4-d]imidazol-4-yl]propyl] Propanedioic acid
CID 134990329
methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-3-phenylpropanoate
CID 155806775
methyl 5-[(3aR,6S,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate
CID 10472952
methyl 2-[[(4R)-1,3-dibenzyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]acetate
CID 11025730

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate (CID 135026250) is methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate is COC(=O)CCCCC(=O)C1C(CSC(C)=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
The InChIKey is QDGREPUVDXHPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-20(30)35-19-23-26(24(31)15-9-10-16-25(32)34-2)29(18-22-13-7-4-8-14-22)27(33)28(23)17-21-11-5-3-6-12-21/h3-8,11-14,23,26H,9-10,15-19H2,1-2H3.
What are the key properties of methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate has a molecular weight of 496.63 g/mol, XLogP of 4.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(acetylsulfanylmethyl)-1,3-dibenzyl-2-oxoimidazolidin-4-yl]-6-oxohexanoate is sourced from PubChem (CID 135026250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).