[(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate

C34H48N4O6 — CID 171353097

IUPAC[(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H48N4O6/c1-3-4-5-6-7-8-9-10-11-18-23-36-33(40)31(42-25-28-21-16-13-17-22-28)30-29(41-24-27-19-14-12-15-20-27)32(43-26(2)39)34(44-30)37-38-35/h12-17,19-22,29-32,34H,3-11,18,23-25H2,1-2H3,(H,36,40)/t29-,30-,31-,32+,34-/m0/s1
InChIKeyMILQZLWYQLCFAQ-LYKQQZMYSA-N
MW608.78 g/mol
LogP7.16
Rot. Bonds21

About [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate

[(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 171353097) has the molecular formula C34H48N4O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID171353097
Molecular FormulaC34H48N4O6
Molecular Weight608.78 g/mol
Exact Mass608.36
IUPAC Name[(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H48N4O6/c1-3-4-5-6-7-8-9-10-11-18-23-36-33(40)31(42-25-28-21-16-13-17-22-28)30-29(41-24-27-19-14-12-15-20-27)32(43-26(2)39)34(44-30)37-38-35/h12-17,19-22,29-32,34H,3-11,18,23-25H2,1-2H3,(H,36,40)/t29-,30-,31-,32+,34-/m0/s1
InChIKeyMILQZLWYQLCFAQ-LYKQQZMYSA-N
XLogP7.16
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate (CID 171353097) is [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate is CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is MILQZLWYQLCFAQ-LYKQQZMYSA-N. The full InChI is InChI=1S/C34H48N4O6/c1-3-4-5-6-7-8-9-10-11-18-23-36-33(40)31(42-25-28-21-16-13-17-22-28)30-29(41-24-27-19-14-12-15-20-27)32(43-26(2)39)34(44-30)37-38-35/h12-17,19-22,29-32,34H,3-11,18,23-25H2,1-2H3,(H,36,40)/t29-,30-,31-,32+,34-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
[(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 608.78 g/mol, XLogP of 7.16, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-azido-5-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 171353097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).