(4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one

C51H62F6N2O11 — CID 54212001

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2OC)C(=O)N(Cc2ccc(COC3CCCCO3)cc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C51H62F6N2O11/c1-62-24-26-65-34-69-46-42(28-36-12-6-4-7-13-36)58(31-38-17-19-39(20-18-38)33-68-45-16-10-11-23-67-45)48(60)59(43(29-37-14-8-5-9-15-37)47(46)70-35-66-27-25-63-2)32-40-21-22-41(30-44(40)64-3)49(61,50(52,53)54)51(55,56)57/h4-9,12-15,17-22,30,42-43,45-47,61H,10-11,16,23-29,31-35H2,1-3H3/t42-,43-,45?,46+,47+/m1/s1
InChIKeyPWOHVAGIRCHJAO-DDUXGYDGSA-N
MW993.05 g/mol
LogP8.72
Rot. Bonds25

About (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one (PubChem CID 54212001) has the molecular formula C51H62F6N2O11 and a molecular weight of 993.05 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one
PubChem CID54212001
Molecular FormulaC51H62F6N2O11
Molecular Weight993.05 g/mol
Exact Mass992.43
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2OC)C(=O)N(Cc2ccc(COC3CCCCO3)cc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C51H62F6N2O11/c1-62-24-26-65-34-69-46-42(28-36-12-6-4-7-13-36)58(31-38-17-19-39(20-18-38)33-68-45-16-10-11-23-67-45)48(60)59(43(29-37-14-8-5-9-15-37)47(46)70-35-66-27-25-63-2)32-40-21-22-41(30-44(40)64-3)49(61,50(52,53)54)51(55,56)57/h4-9,12-15,17-22,30,42-43,45-47,61H,10-11,16,23-29,31-35H2,1-3H3/t42-,43-,45?,46+,47+/m1/s1
InChIKeyPWOHVAGIRCHJAO-DDUXGYDGSA-N
XLogP8.72
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.05
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one with MolForge

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Related Compounds

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
CID 10629549
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 10723907
4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile
CID 10676437
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10724419
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde
CID 10771286
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one
CID 10794918
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[3-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10843407
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
(4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine
CID 59904117

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one (CID 54212001) is (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one is COCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2OC)C(=O)N(Cc2ccc(COC3CCCCO3)cc2)[C@@H]1Cc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one?
The InChIKey is PWOHVAGIRCHJAO-DDUXGYDGSA-N. The full InChI is InChI=1S/C51H62F6N2O11/c1-62-24-26-65-34-69-46-42(28-36-12-6-4-7-13-36)58(31-38-17-19-39(20-18-38)33-68-45-16-10-11-23-67-45)48(60)59(43(29-37-14-8-5-9-15-37)47(46)70-35-66-27-25-63-2)32-40-21-22-41(30-44(40)64-3)49(61,50(52,53)54)51(55,56)57/h4-9,12-15,17-22,30,42-43,45-47,61H,10-11,16,23-29,31-35H2,1-3H3/t42-,43-,45?,46+,47+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one has a molecular weight of 993.05 g/mol, XLogP of 8.72, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 54212001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).