6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid

C19H30N2O6S2 — CID 123793727

IUPAC6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
SMILESCOC(=O)C=CC(=O)NC(CCCCNC(=O)CCCC[C@@H]1CCSS1)C(=O)O
InChIInChI=1S/C19H30N2O6S2/c1-27-18(24)10-9-17(23)21-15(19(25)26)7-4-5-12-20-16(22)8-3-2-6-14-11-13-28-29-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,20,22)(H,21,23)(H,25,26)/t14-,15?/m1/s1
InChIKeyLMLYJBBEOUCANG-GICMACPYSA-N
MW446.59 g/mol
LogP2.29
Rot. Bonds14

About 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid

6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid (PubChem CID 123793727) has the molecular formula C19H30N2O6S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
PubChem CID123793727
Molecular FormulaC19H30N2O6S2
Molecular Weight446.59 g/mol
Exact Mass446.15
IUPAC Name6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
SMILESCOC(=O)C=CC(=O)NC(CCCCNC(=O)CCCC[C@@H]1CCSS1)C(=O)O
InChIInChI=1S/C19H30N2O6S2/c1-27-18(24)10-9-17(23)21-15(19(25)26)7-4-5-12-20-16(22)8-3-2-6-14-11-13-28-29-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,20,22)(H,21,23)(H,25,26)/t14-,15?/m1/s1
InChIKeyLMLYJBBEOUCANG-GICMACPYSA-N
XLogP2.29
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 101071287
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid
CID 89181450
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
dimethoxymethane;5-(dithiolan-3-yl)-N-(3-sulfanylpropyl)pentanamide;ethane;methoxymethane
CID 142801156
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
methyl N-[4-(dithiolan-3-yl)butyl]carbamate
CID 18358080
(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid
CID 44609293
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid?
The IUPAC name of 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid (CID 123793727) is 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid?
The canonical SMILES for 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid is COC(=O)C=CC(=O)NC(CCCCNC(=O)CCCC[C@@H]1CCSS1)C(=O)O.
What is the InChIKey of 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid?
The InChIKey is LMLYJBBEOUCANG-GICMACPYSA-N. The full InChI is InChI=1S/C19H30N2O6S2/c1-27-18(24)10-9-17(23)21-15(19(25)26)7-4-5-12-20-16(22)8-3-2-6-14-11-13-28-29-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,20,22)(H,21,23)(H,25,26)/t14-,15?/m1/s1.
What are the key properties of 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid?
6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid has a molecular weight of 446.59 g/mol, XLogP of 2.29, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid is sourced from PubChem (CID 123793727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).