[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate

C29H33Cl2F2N3O6 — CID 162349055

IUPAC[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C29H33Cl2F2N3O6/c1-16(2)26(34)27(39)42-23-13-28(35-24(37)14-40-17-3-5-19(30)21(32)11-17)7-9-29(23,10-8-28)36-25(38)15-41-18-4-6-20(31)22(33)12-18/h3-6,11-12,16,23,26H,7-10,13-15,34H2,1-2H3,(H,35,37)(H,36,38)/t23-,26+,28?,29?/m1/s1
InChIKeyOKALCTZLICBWOK-UNMCNXMGSA-N
MW628.50 g/mol
LogP4.31
Rot. Bonds11

About [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate

[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 162349055) has the molecular formula C29H33Cl2F2N3O6 and a molecular weight of 628.50 g/mol. Its IUPAC name is [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate
PubChem CID162349055
Molecular FormulaC29H33Cl2F2N3O6
Molecular Weight628.50 g/mol
Exact Mass627.17
IUPAC Name[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C29H33Cl2F2N3O6/c1-16(2)26(34)27(39)42-23-13-28(35-24(37)14-40-17-3-5-19(30)21(32)11-17)7-9-29(23,10-8-28)36-25(38)15-41-18-4-6-20(31)22(33)12-18/h3-6,11-12,16,23,26H,7-10,13-15,34H2,1-2H3,(H,35,37)(H,36,38)/t23-,26+,28?,29?/m1/s1
InChIKeyOKALCTZLICBWOK-UNMCNXMGSA-N
XLogP4.31
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.50
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

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
[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid
CID 170009395
[(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
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
[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] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate
CID 166666316
[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-[2-hydroxyethyl(methyl)amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585760
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
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate (CID 162349055) is [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)O[C@@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is OKALCTZLICBWOK-UNMCNXMGSA-N. The full InChI is InChI=1S/C29H33Cl2F2N3O6/c1-16(2)26(34)27(39)42-23-13-28(35-24(37)14-40-17-3-5-19(30)21(32)11-17)7-9-29(23,10-8-28)36-25(38)15-41-18-4-6-20(31)22(33)12-18/h3-6,11-12,16,23,26H,7-10,13-15,34H2,1-2H3,(H,35,37)(H,36,38)/t23-,26+,28?,29?/m1/s1.
What are the key properties of [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate?
[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 628.50 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 162349055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).