3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate

C40H63N3O4 — CID 71069948

IUPAC3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCC(=O)OCCCc1ccncc1
InChIInChI=1S/C40H63N3O4/c1-2-3-4-5-6-7-10-13-19-26-38(44)43-37(34-36-23-17-16-18-24-36)40(46)42-30-21-15-12-9-8-11-14-20-27-39(45)47-33-22-25-35-28-31-41-32-29-35/h16-18,23-24,28-29,31-32,37H,2-15,19-22,25-27,30,33-34H2,1H3,(H,42,46)(H,43,44)/t37-/m0/s1
InChIKeyNESVIISPABEFKQ-QNGWXLTQSA-N
MW649.96 g/mol
LogP8.83
Rot. Bonds29

About 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate

3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate (PubChem CID 71069948) has the molecular formula C40H63N3O4 and a molecular weight of 649.96 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
PubChem CID71069948
Molecular FormulaC40H63N3O4
Molecular Weight649.96 g/mol
Exact Mass649.48
IUPAC Name3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCC(=O)OCCCc1ccncc1
InChIInChI=1S/C40H63N3O4/c1-2-3-4-5-6-7-10-13-19-26-38(44)43-37(34-36-23-17-16-18-24-36)40(46)42-30-21-15-12-9-8-11-14-20-27-39(45)47-33-22-25-35-28-31-41-32-29-35/h16-18,23-24,28-29,31-32,37H,2-15,19-22,25-27,30,33-34H2,1H3,(H,42,46)(H,43,44)/t37-/m0/s1
InChIKeyNESVIISPABEFKQ-QNGWXLTQSA-N
XLogP8.83
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.96
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate with MolForge

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Related Compounds

N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71070012
N-[1-(hexadecylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]octadec-9-enamide
CID 67196316
2-[3-(octadecylamino)propanoylamino]-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propanamide
CID 143447702
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
3-pyridin-4-ylpropyl pentanoate
CID 78842155
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
5-phenylpentyl octanoate
CID 102283660

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate?
The IUPAC name of 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate (CID 71069948) is 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate is CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCC(=O)OCCCc1ccncc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate?
The InChIKey is NESVIISPABEFKQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H63N3O4/c1-2-3-4-5-6-7-10-13-19-26-38(44)43-37(34-36-23-17-16-18-24-36)40(46)42-30-21-15-12-9-8-11-14-20-27-39(45)47-33-22-25-35-28-31-41-32-29-35/h16-18,23-24,28-29,31-32,37H,2-15,19-22,25-27,30,33-34H2,1H3,(H,42,46)(H,43,44)/t37-/m0/s1.
What are the key properties of 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate?
3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate has a molecular weight of 649.96 g/mol, XLogP of 8.83, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate is sourced from PubChem (CID 71069948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).