ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate

C37H65N4O5+ — CID 101228814

IUPACethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCC[n+]1cccc(C(N)=O)c1)C(=O)OCC
InChIInChI=1S/C37H64N4O5/c1-3-5-6-7-8-9-12-15-18-26-34(42)39-28-21-20-25-33(37(45)46-4-2)40-35(43)27-19-16-13-10-11-14-17-22-29-41-30-23-24-32(31-41)36(38)44/h23-24,30-31,33H,3-22,25-29H2,1-2H3,(H3-,38,39,40,42,43,44)/p+1/t33-/m0/s1
InChIKeyWSEASHVSOAYBQT-XIFFEERXSA-O
MW645.95 g/mol
LogP6.84
Rot. Bonds30

About ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate

ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate (PubChem CID 101228814) has the molecular formula C37H65N4O5+ and a molecular weight of 645.95 g/mol. Its IUPAC name is ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate
PubChem CID101228814
Molecular FormulaC37H65N4O5+
Molecular Weight645.95 g/mol
Exact Mass645.49
IUPAC Nameethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCC[n+]1cccc(C(N)=O)c1)C(=O)OCC
InChIInChI=1S/C37H64N4O5/c1-3-5-6-7-8-9-12-15-18-26-34(42)39-28-21-20-25-33(37(45)46-4-2)40-35(43)27-19-16-13-10-11-14-17-22-29-41-30-23-24-32(31-41)36(38)44/h23-24,30-31,33H,3-22,25-29H2,1-2H3,(H3-,38,39,40,42,43,44)/p+1/t33-/m0/s1
InChIKeyWSEASHVSOAYBQT-XIFFEERXSA-O
XLogP6.84
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.95
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate
CID 23251862
11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
CID 101258188
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate?
The IUPAC name of ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate (CID 101228814) is ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate.
What is the SMILES notation for ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate?
The canonical SMILES for ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCC[n+]1cccc(C(N)=O)c1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate?
The InChIKey is WSEASHVSOAYBQT-XIFFEERXSA-O. The full InChI is InChI=1S/C37H64N4O5/c1-3-5-6-7-8-9-12-15-18-26-34(42)39-28-21-20-25-33(37(45)46-4-2)40-35(43)27-19-16-13-10-11-14-17-22-29-41-30-23-24-32(31-41)36(38)44/h23-24,30-31,33H,3-22,25-29H2,1-2H3,(H3-,38,39,40,42,43,44)/p+1/t33-/m0/s1.
What are the key properties of ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate?
ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate has a molecular weight of 645.95 g/mol, XLogP of 6.84, 30 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate is sourced from PubChem (CID 101228814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).