[5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

C19H28N2O4S2 — CID 146656612

IUPAC[5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCC[C@@H]1C(=O)OC[C@@H]1Cc1cnc(OC(=O)CCCC[C@H]2CCSS2)n1C
InChIInChI=1S/C19H28N2O4S2/c1-3-16-13(12-24-18(16)23)10-14-11-20-19(21(14)2)25-17(22)7-5-4-6-15-8-9-26-27-15/h11,13,15-16H,3-10,12H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyVUAZXELGAIYUHO-BPUTZDHNSA-N
MW412.58 g/mol
LogP3.78
Rot. Bonds9

About [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

[5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 146656612) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID146656612
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Name[5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCC[C@@H]1C(=O)OC[C@@H]1Cc1cnc(OC(=O)CCCC[C@H]2CCSS2)n1C
InChIInChI=1S/C19H28N2O4S2/c1-3-16-13(12-24-18(16)23)10-14-11-20-19(21(14)2)25-17(22)7-5-4-6-15-8-9-26-27-15/h11,13,15-16H,3-10,12H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyVUAZXELGAIYUHO-BPUTZDHNSA-N
XLogP3.78
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501
bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)
CID 157376099
(4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
CID 43834362
bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride
CID 69466975
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 160993405
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
CID 58537684
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
3-nonyldithiolane;propyl hexanoate
CID 174853685
(4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate
CID 25132801
(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
CID 59487804
[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate
CID 155755599

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 146656612) is [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is CC[C@@H]1C(=O)OC[C@@H]1Cc1cnc(OC(=O)CCCC[C@H]2CCSS2)n1C.
What is the InChIKey of [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is VUAZXELGAIYUHO-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-3-16-13(12-24-18(16)23)10-14-11-20-19(21(14)2)25-17(22)7-5-4-6-15-8-9-26-27-15/h11,13,15-16H,3-10,12H2,1-2H3/t13-,15-,16-/m0/s1.
What are the key properties of [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 412.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 146656612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).