benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C40H41F3N2O10 — CID 66607701

IUPACbenzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1OC)C(=O)NCc1ccccc1
InChIInChI=1S/C40H41F3N2O10/c1-3-45(39(51)44-21-24-10-6-4-7-11-24)22-27-20-28(40(41,42)43)15-16-29(27)30-18-26(14-17-31(30)52-2)19-32(46)54-38-35(49)33(47)34(48)36(55-38)37(50)53-23-25-12-8-5-9-13-25/h4-18,20,33-36,38,47-49H,3,19,21-23H2,1-2H3,(H,44,51)/t33-,34-,35+,36-,38+/m0/s1
InChIKeyZLZOACUQPWKIJX-XAPMQAIDSA-N
MW766.77 g/mol
LogP4.75
Rot. Bonds13

About benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 66607701) has the molecular formula C40H41F3N2O10 and a molecular weight of 766.77 g/mol. Its IUPAC name is benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID66607701
Molecular FormulaC40H41F3N2O10
Molecular Weight766.77 g/mol
Exact Mass766.27
IUPAC Namebenzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1OC)C(=O)NCc1ccccc1
InChIInChI=1S/C40H41F3N2O10/c1-3-45(39(51)44-21-24-10-6-4-7-11-24)22-27-20-28(40(41,42)43)15-16-29(27)30-18-26(14-17-31(30)52-2)19-32(46)54-38-35(49)33(47)34(48)36(55-38)37(50)53-23-25-12-8-5-9-13-25/h4-18,20,33-36,38,47-49H,3,19,21-23H2,1-2H3,(H,44,51)/t33-,34-,35+,36-,38+/m0/s1
InChIKeyZLZOACUQPWKIJX-XAPMQAIDSA-N
XLogP4.75
TPSA164.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.77
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxidanium
CID 148811020
2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid
CID 70795604
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742
methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985606
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid
CID 142785786
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985732
2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607321
2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148876
(2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 86651111

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 66607701) is benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1OC)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is ZLZOACUQPWKIJX-XAPMQAIDSA-N. The full InChI is InChI=1S/C40H41F3N2O10/c1-3-45(39(51)44-21-24-10-6-4-7-11-24)22-27-20-28(40(41,42)43)15-16-29(27)30-18-26(14-17-31(30)52-2)19-32(46)54-38-35(49)33(47)34(48)36(55-38)37(50)53-23-25-12-8-5-9-13-25/h4-18,20,33-36,38,47-49H,3,19,21-23H2,1-2H3,(H,44,51)/t33-,34-,35+,36-,38+/m0/s1.
What are the key properties of benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 766.77 g/mol, XLogP of 4.75, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S,5R,6S)-6-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 66607701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).