bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)

C40H62N4O6S4-2 — CID 157376099

IUPACbis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)
SMILESCC[C@@H]1C(=O)CC[C@@H]1Cc1cncn1C.CC[C@@H]1C(=O)CC[C@@H]1Cc1cncn1C.O=C([O-])CCCCC1CCSS1.O=C([O-])CCCCC1CCSS1
InChIInChI=1S/2C12H18N2O.2C8H14O2S2/c2*1-3-11-9(4-5-12(11)15)6-10-7-13-8-14(10)2;2*9-8(10)4-2-1-3-7-5-6-11-12-7/h2*7-9,11H,3-6H2,1-2H3;2*7H,1-6H2,(H,9,10)/p-2/t2*9-,11+;;/m11../s1
InChIKeyBKIOQFKDVBXBBI-JFXOFUEKSA-L
MW823.23 g/mol
LogP6.84
Rot. Bonds16

About bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)

bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate) (PubChem CID 157376099) has the molecular formula C40H62N4O6S4-2 and a molecular weight of 823.23 g/mol. Its IUPAC name is bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate).

Molecular Properties

Compound Namebis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)
PubChem CID157376099
Molecular FormulaC40H62N4O6S4-2
Molecular Weight823.23 g/mol
Exact Mass822.36
IUPAC Namebis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)
SMILESCC[C@@H]1C(=O)CC[C@@H]1Cc1cncn1C.CC[C@@H]1C(=O)CC[C@@H]1Cc1cncn1C.O=C([O-])CCCCC1CCSS1.O=C([O-])CCCCC1CCSS1
InChIInChI=1S/2C12H18N2O.2C8H14O2S2/c2*1-3-11-9(4-5-12(11)15)6-10-7-13-8-14(10)2;2*9-8(10)4-2-1-3-7-5-6-11-12-7/h2*7-9,11H,3-6H2,1-2H3;2*7H,1-6H2,(H,9,10)/p-2/t2*9-,11+;;/m11../s1
InChIKeyBKIOQFKDVBXBBI-JFXOFUEKSA-L
XLogP6.84
TPSA150.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.23
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
[5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methyl]-1-methylimidazol-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 146656612
(4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
CID 43834362
5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one
CID 129417184
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one
CID 124759999
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990301
5-[(3S)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990302
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501

Frequently Asked Questions

What is the IUPAC name of bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)?
The IUPAC name of bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate) (CID 157376099) is bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate).
What is the SMILES notation for bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)?
The canonical SMILES for bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate) is CC[C@@H]1C(=O)CC[C@@H]1Cc1cncn1C.CC[C@@H]1C(=O)CC[C@@H]1Cc1cncn1C.O=C([O-])CCCCC1CCSS1.O=C([O-])CCCCC1CCSS1.
What is the InChIKey of bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)?
The InChIKey is BKIOQFKDVBXBBI-JFXOFUEKSA-L. The full InChI is InChI=1S/2C12H18N2O.2C8H14O2S2/c2*1-3-11-9(4-5-12(11)15)6-10-7-13-8-14(10)2;2*9-8(10)4-2-1-3-7-5-6-11-12-7/h2*7-9,11H,3-6H2,1-2H3;2*7H,1-6H2,(H,9,10)/p-2/t2*9-,11+;;/m11../s1.
What are the key properties of bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)?
bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate) has a molecular weight of 823.23 g/mol, XLogP of 6.84, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate) is sourced from PubChem (CID 157376099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).