ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate

C34H60N3O4+ — CID 102223387

IUPACethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
SMILESCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(=O)OCC
InChIInChI=1S/C34H59N3O4/c1-3-5-6-7-10-13-17-25-32(38)35-27-20-19-24-31(34(40)41-4-2)36-33(39)26-18-14-11-8-9-12-15-21-28-37-29-22-16-23-30-37/h16,22-23,29-31H,3-15,17-21,24-28H2,1-2H3,(H-,35,36,38,39)/p+1/t31-/m0/s1
InChIKeyGJCDNSKBIHNSMY-HKBQPEDESA-O
MW574.87 g/mol
LogP6.96
Rot. Bonds27

About ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate

ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate (PubChem CID 102223387) has the molecular formula C34H60N3O4+ and a molecular weight of 574.87 g/mol. Its IUPAC name is ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
PubChem CID102223387
Molecular FormulaC34H60N3O4+
Molecular Weight574.87 g/mol
Exact Mass574.46
IUPAC Nameethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
SMILESCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(=O)OCC
InChIInChI=1S/C34H59N3O4/c1-3-5-6-7-10-13-17-25-32(38)35-27-20-19-24-31(34(40)41-4-2)36-33(39)26-18-14-11-8-9-12-15-21-28-37-29-22-16-23-30-37/h16,22-23,29-31H,3-15,17-21,24-28H2,1-2H3,(H-,35,36,38,39)/p+1/t31-/m0/s1
InChIKeyGJCDNSKBIHNSMY-HKBQPEDESA-O
XLogP6.96
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.87
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816
ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate
CID 23251862
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
CID 101258188
ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate
CID 101228814
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
CID 59117599
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
CID 132839555
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate?
The IUPAC name of ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate (CID 102223387) is ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate.
What is the SMILES notation for ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate?
The canonical SMILES for ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate is CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate?
The InChIKey is GJCDNSKBIHNSMY-HKBQPEDESA-O. The full InChI is InChI=1S/C34H59N3O4/c1-3-5-6-7-10-13-17-25-32(38)35-27-20-19-24-31(34(40)41-4-2)36-33(39)26-18-14-11-8-9-12-15-21-28-37-29-22-16-23-30-37/h16,22-23,29-31H,3-15,17-21,24-28H2,1-2H3,(H-,35,36,38,39)/p+1/t31-/m0/s1.
What are the key properties of ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate?
ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate has a molecular weight of 574.87 g/mol, XLogP of 6.96, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate is sourced from PubChem (CID 102223387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).