[(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate

C37H32F4N4O9 — CID 11767844

IUPAC[(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate
SMILESCCO[C@H]1O[C@H](COC(=O)Nc2cccc(C#N)c2)[C@@H](OC(=O)Nc2ccc(F)cc2)[C@H](OC(=O)Nc2ccc(F)cc2F)[C@H]1OCc1ccc(F)cc1
InChIInChI=1S/C37H32F4N4O9/c1-2-49-34-33(50-19-21-6-8-23(38)9-7-21)32(54-37(48)45-29-15-12-25(40)17-28(29)41)31(53-36(47)43-26-13-10-24(39)11-14-26)30(52-34)20-51-35(46)44-27-5-3-4-22(16-27)18-42/h3-17,30-34H,2,19-20H2,1H3,(H,43,47)(H,44,46)(H,45,48)/t30-,31-,32+,33-,34+/m1/s1
InChIKeyWEPINOKCNSNEHR-RUOAZZEASA-N
MW752.67 g/mol
LogP7.24
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate

[(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate (PubChem CID 11767844) has the molecular formula C37H32F4N4O9 and a molecular weight of 752.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate
PubChem CID11767844
Molecular FormulaC37H32F4N4O9
Molecular Weight752.67 g/mol
Exact Mass752.21
IUPAC Name[(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate
SMILESCCO[C@H]1O[C@H](COC(=O)Nc2cccc(C#N)c2)[C@@H](OC(=O)Nc2ccc(F)cc2)[C@H](OC(=O)Nc2ccc(F)cc2F)[C@H]1OCc1ccc(F)cc1
InChIInChI=1S/C37H32F4N4O9/c1-2-49-34-33(50-19-21-6-8-23(38)9-7-21)32(54-37(48)45-29-15-12-25(40)17-28(29)41)31(53-36(47)43-26-13-10-24(39)11-14-26)30(52-34)20-51-35(46)44-27-5-3-4-22(16-27)18-42/h3-17,30-34H,2,19-20H2,1H3,(H,43,47)(H,44,46)(H,45,48)/t30-,31-,32+,33-,34+/m1/s1
InChIKeyWEPINOKCNSNEHR-RUOAZZEASA-N
XLogP7.24
TPSA166.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.67
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate (CID 11767844) is [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate is CCO[C@H]1O[C@H](COC(=O)Nc2cccc(C#N)c2)[C@@H](OC(=O)Nc2ccc(F)cc2)[C@H](OC(=O)Nc2ccc(F)cc2F)[C@H]1OCc1ccc(F)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate?
The InChIKey is WEPINOKCNSNEHR-RUOAZZEASA-N. The full InChI is InChI=1S/C37H32F4N4O9/c1-2-49-34-33(50-19-21-6-8-23(38)9-7-21)32(54-37(48)45-29-15-12-25(40)17-28(29)41)31(53-36(47)43-26-13-10-24(39)11-14-26)30(52-34)20-51-35(46)44-27-5-3-4-22(16-27)18-42/h3-17,30-34H,2,19-20H2,1H3,(H,43,47)(H,44,46)(H,45,48)/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate?
[(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate has a molecular weight of 752.67 g/mol, XLogP of 7.24, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate is sourced from PubChem (CID 11767844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).