ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate

C33H58N3O4+ — CID 101228816

IUPACethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCC[n+]1ccccc1)C(=O)OCC
InChIInChI=1S/C33H57N3O4/c1-3-5-6-7-8-9-10-12-16-24-31(37)34-26-19-18-23-30(33(39)40-4-2)35-32(38)25-17-13-11-14-20-27-36-28-21-15-22-29-36/h15,21-22,28-30H,3-14,16-20,23-27H2,1-2H3,(H-,34,35,37,38)/p+1/t30-/m0/s1
InChIKeyAERJTRDCWHYMQM-PMERELPUSA-O
MW560.84 g/mol
LogP6.57
Rot. Bonds26

About ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate

ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate (PubChem CID 101228816) has the molecular formula C33H58N3O4+ and a molecular weight of 560.84 g/mol. Its IUPAC name is ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
PubChem CID101228816
Molecular FormulaC33H58N3O4+
Molecular Weight560.84 g/mol
Exact Mass560.44
IUPAC Nameethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCC[n+]1ccccc1)C(=O)OCC
InChIInChI=1S/C33H57N3O4/c1-3-5-6-7-8-9-10-12-16-24-31(37)34-26-19-18-23-30(33(39)40-4-2)35-32(38)25-17-13-11-14-20-27-36-28-21-15-22-29-36/h15,21-22,28-30H,3-14,16-20,23-27H2,1-2H3,(H-,34,35,37,38)/p+1/t30-/m0/s1
InChIKeyAERJTRDCWHYMQM-PMERELPUSA-O
XLogP6.57
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.84
LogP ≤ 56.57
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-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
CID 102223387
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-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate?
The IUPAC name of ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate (CID 101228816) is ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate.
What is the SMILES notation for ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate?
The canonical SMILES for ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCC[n+]1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate?
The InChIKey is AERJTRDCWHYMQM-PMERELPUSA-O. The full InChI is InChI=1S/C33H57N3O4/c1-3-5-6-7-8-9-10-12-16-24-31(37)34-26-19-18-23-30(33(39)40-4-2)35-32(38)25-17-13-11-14-20-27-36-28-21-15-22-29-36/h15,21-22,28-30H,3-14,16-20,23-27H2,1-2H3,(H-,34,35,37,38)/p+1/t30-/m0/s1.
What are the key properties of ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate?
ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate has a molecular weight of 560.84 g/mol, XLogP of 6.57, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate is sourced from PubChem (CID 101228816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).