2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid

C28H29Cl2F2N3O8 — CID 166706767

IUPAC2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid
SMILESNC(CC(=O)OC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2)C(=O)O
InChIInChI=1S/C28H29Cl2F2N3O8/c29-17-3-1-15(9-19(17)31)41-13-23(36)34-27-5-7-28(8-6-27,22(12-27)43-25(38)11-21(33)26(39)40)35-24(37)14-42-16-2-4-18(30)20(32)10-16/h1-4,9-10,21-22H,5-8,11-14,33H2,(H,34,36)(H,35,37)(H,39,40)
InChIKeyIJCDDAUUYFOBBD-UHFFFAOYSA-N
MW644.46 g/mol
LogP3.13
Rot. Bonds12

About 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid

2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid (PubChem CID 166706767) has the molecular formula C28H29Cl2F2N3O8 and a molecular weight of 644.46 g/mol. Its IUPAC name is 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid
PubChem CID166706767
Molecular FormulaC28H29Cl2F2N3O8
Molecular Weight644.46 g/mol
Exact Mass643.13
IUPAC Name2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid
SMILESNC(CC(=O)OC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2)C(=O)O
InChIInChI=1S/C28H29Cl2F2N3O8/c29-17-3-1-15(9-19(17)31)41-13-23(36)34-27-5-7-28(8-6-27,22(12-27)43-25(38)11-21(33)26(39)40)35-24(37)14-42-16-2-4-18(30)20(32)10-16/h1-4,9-10,21-22H,5-8,11-14,33H2,(H,34,36)(H,35,37)(H,39,40)
InChIKeyIJCDDAUUYFOBBD-UHFFFAOYSA-N
XLogP3.13
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.46
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate
CID 162349055
[(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
[(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
[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate
CID 166666355
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
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
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
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
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-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid?
The IUPAC name of 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) is 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid is NC(CC(=O)OC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2)C(=O)O.
What is the InChIKey of 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid?
The InChIKey is IJCDDAUUYFOBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2F2N3O8/c29-17-3-1-15(9-19(17)31)41-13-23(36)34-27-5-7-28(8-6-27,22(12-27)43-25(38)11-21(33)26(39)40)35-24(37)14-42-16-2-4-18(30)20(32)10-16/h1-4,9-10,21-22H,5-8,11-14,33H2,(H,34,36)(H,35,37)(H,39,40).
What are the key properties of 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid?
2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid has a molecular weight of 644.46 g/mol, XLogP of 3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 166706767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).