methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate

C38H37Cl3N2O13 — CID 154698925

IUPACmethyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cc(OCC(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(C(=O)OC)c4)(CC2)[C@@H](OC(=O)COc2ccc(Cl)c(C(=O)OC)c2)C3)ccc1Cl
InChIInChI=1S/C38H37Cl3N2O13/c1-50-34(47)24-14-21(4-7-27(24)39)53-18-31(44)42-37-10-12-38(13-11-37,43-32(45)19-54-22-5-8-28(40)25(15-22)35(48)51-2)30(17-37)56-33(46)20-55-23-6-9-29(41)26(16-23)36(49)52-3/h4-9,14-16,30H,10-13,17-20H2,1-3H3,(H,42,44)(H,43,45)/t30-,37?,38?/m0/s1
InChIKeyDEUYOGFKXYJPQN-MZOUMTKKSA-N
MW836.07 g/mol
LogP5.14
Rot. Bonds15

About methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate

methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate (PubChem CID 154698925) has the molecular formula C38H37Cl3N2O13 and a molecular weight of 836.07 g/mol. Its IUPAC name is methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate
PubChem CID154698925
Molecular FormulaC38H37Cl3N2O13
Molecular Weight836.07 g/mol
Exact Mass834.14
IUPAC Namemethyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cc(OCC(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(C(=O)OC)c4)(CC2)[C@@H](OC(=O)COc2ccc(Cl)c(C(=O)OC)c2)C3)ccc1Cl
InChIInChI=1S/C38H37Cl3N2O13/c1-50-34(47)24-14-21(4-7-27(24)39)53-18-31(44)42-37-10-12-38(13-11-37,43-32(45)19-54-22-5-8-28(40)25(15-22)35(48)51-2)30(17-37)56-33(46)20-55-23-6-9-29(41)26(16-23)36(49)52-3/h4-9,14-16,30H,10-13,17-20H2,1-3H3,(H,42,44)(H,43,45)/t30-,37?,38?/m0/s1
InChIKeyDEUYOGFKXYJPQN-MZOUMTKKSA-N
XLogP5.14
TPSA191.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.07
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate
CID 167550146
[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate
CID 162349055
2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid
CID 166706767
2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699002
[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate
CID 166666355
[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid
CID 170009395
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 176696305
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(2-hydroxyethylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585886
[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate
CID 166666316
methyl 3-[2-[[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]-1,2-oxazole-5-carboxylate
CID 163204058
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585638

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate (CID 154698925) is methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate is COC(=O)c1cc(OCC(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(C(=O)OC)c4)(CC2)[C@@H](OC(=O)COc2ccc(Cl)c(C(=O)OC)c2)C3)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate?
The InChIKey is DEUYOGFKXYJPQN-MZOUMTKKSA-N. The full InChI is InChI=1S/C38H37Cl3N2O13/c1-50-34(47)24-14-21(4-7-27(24)39)53-18-31(44)42-37-10-12-38(13-11-37,43-32(45)19-54-22-5-8-28(40)25(15-22)35(48)51-2)30(17-37)56-33(46)20-55-23-6-9-29(41)26(16-23)36(49)52-3/h4-9,14-16,30H,10-13,17-20H2,1-3H3,(H,42,44)(H,43,45)/t30-,37?,38?/m0/s1.
What are the key properties of methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate?
methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate has a molecular weight of 836.07 g/mol, XLogP of 5.14, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 154698925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).