2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate

C48H69N3O6 — CID 71070012

IUPAC2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCC(=O)OCCc1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C48H69N3O6/c1-2-3-4-5-6-7-10-13-22-29-45(52)51-44(38-41-25-18-16-19-26-41)47(54)49-36-24-15-12-9-8-11-14-23-30-46(53)56-37-35-40-31-33-43(34-32-40)50-48(55)57-39-42-27-20-17-21-28-42/h16-21,25-28,31-34,44H,2-15,22-24,29-30,35-39H2,1H3,(H,49,54)(H,50,55)(H,51,52)/t44-/m0/s1
InChIKeyAVZYRBJIRMTKBP-SJARJILFSA-N
MW784.10 g/mol
LogP10.80
Rot. Bonds31

About 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate

2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate (PubChem CID 71070012) has the molecular formula C48H69N3O6 and a molecular weight of 784.10 g/mol. Its IUPAC name is 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate.

Molecular Properties

Compound Name2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
PubChem CID71070012
Molecular FormulaC48H69N3O6
Molecular Weight784.10 g/mol
Exact Mass783.52
IUPAC Name2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCC(=O)OCCc1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C48H69N3O6/c1-2-3-4-5-6-7-10-13-22-29-45(52)51-44(38-41-25-18-16-19-26-41)47(54)49-36-24-15-12-9-8-11-14-23-30-46(53)56-37-35-40-31-33-43(34-32-40)50-48(55)57-39-42-27-20-17-21-28-42/h16-21,25-28,31-34,44H,2-15,22-24,29-30,35-39H2,1H3,(H,49,54)(H,50,55)(H,51,52)/t44-/m0/s1
InChIKeyAVZYRBJIRMTKBP-SJARJILFSA-N
XLogP10.80
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.10
LogP ≤ 510.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate with MolForge

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Related Compounds

3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71069948
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
CID 10919597
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate?
The IUPAC name of 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate (CID 71070012) is 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate.
What is the SMILES notation for 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate?
The canonical SMILES for 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate is CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCC(=O)OCCc1ccc(NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate?
The InChIKey is AVZYRBJIRMTKBP-SJARJILFSA-N. The full InChI is InChI=1S/C48H69N3O6/c1-2-3-4-5-6-7-10-13-22-29-45(52)51-44(38-41-25-18-16-19-26-41)47(54)49-36-24-15-12-9-8-11-14-23-30-46(53)56-37-35-40-31-33-43(34-32-40)50-48(55)57-39-42-27-20-17-21-28-42/h16-21,25-28,31-34,44H,2-15,22-24,29-30,35-39H2,1H3,(H,49,54)(H,50,55)(H,51,52)/t44-/m0/s1.
What are the key properties of 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate?
2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate has a molecular weight of 784.10 g/mol, XLogP of 10.80, 31 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate is sourced from PubChem (CID 71070012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).