2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate

C50H86N4O6 — CID 129087003

IUPAC2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)COCCOC(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C50H86N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-54(37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48(55)43-58-38-39-59-49(56)47(40-46-41-51-44-52-46)53-50(57)60-42-45-34-30-29-31-35-45/h29-31,34-35,41,44,47H,3-28,32-33,36-40,42-43H2,1-2H3,(H,51,52)(H,53,57)
InChIKeyUNSLKLZEHYGGIG-UHFFFAOYSA-N
MW839.26 g/mol
LogP12.60
Rot. Bonds41

About 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate

2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 129087003) has the molecular formula C50H86N4O6 and a molecular weight of 839.26 g/mol. Its IUPAC name is 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID129087003
Molecular FormulaC50H86N4O6
Molecular Weight839.26 g/mol
Exact Mass838.65
IUPAC Name2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)COCCOC(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C50H86N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-54(37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48(55)43-58-38-39-59-49(56)47(40-46-41-51-44-52-46)53-50(57)60-42-45-34-30-29-31-35-45/h29-31,34-35,41,44,47H,3-28,32-33,36-40,42-43H2,1-2H3,(H,51,52)(H,53,57)
InChIKeyUNSLKLZEHYGGIG-UHFFFAOYSA-N
XLogP12.60
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.26
LogP ≤ 512.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129086951
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
(2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 14890086
(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 90347165
ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 99658003
ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate
CID 14420436
2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46878961
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 129087003) is 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)COCCOC(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is UNSLKLZEHYGGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-54(37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48(55)43-58-38-39-59-49(56)47(40-46-41-51-44-52-46)53-50(57)60-42-45-34-30-29-31-35-45/h29-31,34-35,41,44,47H,3-28,32-33,36-40,42-43H2,1-2H3,(H,51,52)(H,53,57).
What are the key properties of 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate?
2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 839.26 g/mol, XLogP of 12.60, 41 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dihexadecylamino)-2-oxoethoxy]ethyl 3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 129087003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).