N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide

C54H56F3N5O14 — CID 58654962

IUPACN-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(COCC2O[C@@H](O[C@@H]3C(N4C(=O)c5ccccc5C4=O)COC(COCc4ccc(OC)cc4)[C@@H]3N=[N+]=[N-])C(NC(=O)C(F)(F)F)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C54H56F3N5O14/c1-66-36-17-9-32(10-18-36)25-70-30-43-45(60-61-58)47(42(29-72-43)62-50(63)40-7-5-6-8-41(40)51(62)64)76-52-46(59-53(65)54(55,56)57)49(74-28-35-15-23-39(69-4)24-16-35)48(73-27-34-13-21-38(68-3)22-14-34)44(75-52)31-71-26-33-11-19-37(67-2)20-12-33/h5-24,42-49,52H,25-31H2,1-4H3,(H,59,65)/t42?,43?,44?,45-,46?,47+,48+,49+,52-/m0/s1
InChIKeyNWSAPSIUYLSEBQ-WDYNHTIISA-N
MW1056.06 g/mol
LogP7.52
Rot. Bonds23

About N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide

N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 58654962) has the molecular formula C54H56F3N5O14 and a molecular weight of 1056.06 g/mol. Its IUPAC name is N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID58654962
Molecular FormulaC54H56F3N5O14
Molecular Weight1056.06 g/mol
Exact Mass1055.38
IUPAC NameN-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(COCC2O[C@@H](O[C@@H]3C(N4C(=O)c5ccccc5C4=O)COC(COCc4ccc(OC)cc4)[C@@H]3N=[N+]=[N-])C(NC(=O)C(F)(F)F)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C54H56F3N5O14/c1-66-36-17-9-32(10-18-36)25-70-30-43-45(60-61-58)47(42(29-72-43)62-50(63)40-7-5-6-8-41(40)51(62)64)76-52-46(59-53(65)54(55,56)57)49(74-28-35-15-23-39(69-4)24-16-35)48(73-27-34-13-21-38(68-3)22-14-34)44(75-52)31-71-26-33-11-19-37(67-2)20-12-33/h5-24,42-49,52H,25-31H2,1-4H3,(H,59,65)/t42?,43?,44?,45-,46?,47+,48+,49+,52-/m0/s1
InChIKeyNWSAPSIUYLSEBQ-WDYNHTIISA-N
XLogP7.52
TPSA216.77 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.06
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide (CID 58654962) is N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide is COc1ccc(COCC2O[C@@H](O[C@@H]3C(N4C(=O)c5ccccc5C4=O)COC(COCc4ccc(OC)cc4)[C@@H]3N=[N+]=[N-])C(NC(=O)C(F)(F)F)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is NWSAPSIUYLSEBQ-WDYNHTIISA-N. The full InChI is InChI=1S/C54H56F3N5O14/c1-66-36-17-9-32(10-18-36)25-70-30-43-45(60-61-58)47(42(29-72-43)62-50(63)40-7-5-6-8-41(40)51(62)64)76-52-46(59-53(65)54(55,56)57)49(74-28-35-15-23-39(69-4)24-16-35)48(73-27-34-13-21-38(68-3)22-14-34)44(75-52)31-71-26-33-11-19-37(67-2)20-12-33/h5-24,42-49,52H,25-31H2,1-4H3,(H,59,65)/t42?,43?,44?,45-,46?,47+,48+,49+,52-/m0/s1.
What are the key properties of N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 1056.06 g/mol, XLogP of 7.52, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5S)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58654962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).