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

C40H44F3N5O10 — CID 58400192

IUPACN-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-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](C)[C@H]2C)cc1
InChIInChI=1S/C40H44F3N5O10/c1-22-23(2)33(45-39(51)40(41,42)43)38(57-31(22)20-54-17-24-9-13-26(52-3)14-10-24)58-35-30(48-36(49)28-7-5-6-8-29(28)37(48)50)19-56-32(34(35)46-47-44)21-55-18-25-11-15-27(53-4)16-12-25/h5-16,22-23,30-35,38H,17-21H2,1-4H3,(H,45,51)/t22-,23+,30?,31?,32?,33?,34+,35-,38+/m1/s1
InChIKeyNJBLHPZZDUAJAM-XHAPZPMGSA-N
MW811.81 g/mol
LogP5.61
Rot. Bonds15

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

N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 58400192) has the molecular formula C40H44F3N5O10 and a molecular weight of 811.81 g/mol. Its IUPAC name is N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID58400192
Molecular FormulaC40H44F3N5O10
Molecular Weight811.81 g/mol
Exact Mass811.30
IUPAC NameN-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-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](C)[C@H]2C)cc1
InChIInChI=1S/C40H44F3N5O10/c1-22-23(2)33(45-39(51)40(41,42)43)38(57-31(22)20-54-17-24-9-13-26(52-3)14-10-24)58-35-30(48-36(49)28-7-5-6-8-29(28)37(48)50)19-56-32(34(35)46-47-44)21-55-18-25-11-15-27(53-4)16-12-25/h5-16,22-23,30-35,38H,17-21H2,1-4H3,(H,45,51)/t22-,23+,30?,31?,32?,33?,34+,35-,38+/m1/s1
InChIKeyNJBLHPZZDUAJAM-XHAPZPMGSA-N
XLogP5.61
TPSA179.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.81
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide (CID 58400192) is N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-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](C)[C@H]2C)cc1.
What is the InChIKey of N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is NJBLHPZZDUAJAM-XHAPZPMGSA-N. The full InChI is InChI=1S/C40H44F3N5O10/c1-22-23(2)33(45-39(51)40(41,42)43)38(57-31(22)20-54-17-24-9-13-26(52-3)14-10-24)58-35-30(48-36(49)28-7-5-6-8-29(28)37(48)50)19-56-32(34(35)46-47-44)21-55-18-25-11-15-27(53-4)16-12-25/h5-16,22-23,30-35,38H,17-21H2,1-4H3,(H,45,51)/t22-,23+,30?,31?,32?,33?,34+,35-,38+/m1/s1.
What are the key properties of N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 811.81 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,5R)-2-[(3R,4R)-3-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58400192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).