(2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid

C25H36N2O5 — CID 134786649

IUPAC(2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
SMILESCCC(CC)C(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)O)C[C@]12CCCCN(CCOC)C2=O
InChIInChI=1S/C25H36N2O5/c1-4-18(5-2)22(28)27-21(19-11-7-6-8-12-19)20(23(29)30)17-25(27)13-9-10-14-26(24(25)31)15-16-32-3/h6-8,11-12,18,20-21H,4-5,9-10,13-17H2,1-3H3,(H,29,30)/t20-,21-,25-/m0/s1
InChIKeyOPDZLNNQJGOVJA-WATLYSKOSA-N
MW444.57 g/mol
LogP3.49
Rot. Bonds8

About (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid

(2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid (PubChem CID 134786649) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
PubChem CID134786649
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name(2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
SMILESCCC(CC)C(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)O)C[C@]12CCCCN(CCOC)C2=O
InChIInChI=1S/C25H36N2O5/c1-4-18(5-2)22(28)27-21(19-11-7-6-8-12-19)20(23(29)30)17-25(27)13-9-10-14-26(24(25)31)15-16-32-3/h6-8,11-12,18,20-21H,4-5,9-10,13-17H2,1-3H3,(H,29,30)/t20-,21-,25-/m0/s1
InChIKeyOPDZLNNQJGOVJA-WATLYSKOSA-N
XLogP3.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S*,4S*,5R*)-5-(2-fluorophenyl)-4-{[(3-hydroxypropyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid
CID 56746646
(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 56750702
(2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-{[(2-hydroxyethyl)(methyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid
CID 56753112
ethyl (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132461761
(2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
CID 134786475
(2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 56740099
(2S*,4S*,5R*)-4-{[(2-carboxyethyl)amino]carbonyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 56743596
(2R,3S,5S)-1-(2-cyclopentylacetyl)-3-(hydroxymethyl)-10-methyl-2-phenyl-1,10-diazaspiro[4.6]undecan-11-one
CID 132458470
ethyl (2R,3S,5S)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132459127
ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132461867
2-methylpropyl (2R,3S,5S)-3-(hydroxymethyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 132463379
ethyl (2R,3S,5S)-1-(ethylcarbamoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132463824

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
The IUPAC name of (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid (CID 134786649) is (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid.
What is the SMILES notation for (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
The canonical SMILES for (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid is CCC(CC)C(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)O)C[C@]12CCCCN(CCOC)C2=O.
What is the InChIKey of (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
The InChIKey is OPDZLNNQJGOVJA-WATLYSKOSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-4-18(5-2)22(28)27-21(19-11-7-6-8-12-19)20(23(29)30)17-25(27)13-9-10-14-26(24(25)31)15-16-32-3/h6-8,11-12,18,20-21H,4-5,9-10,13-17H2,1-3H3,(H,29,30)/t20-,21-,25-/m0/s1.
What are the key properties of (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
(2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid has a molecular weight of 444.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid is sourced from PubChem (CID 134786649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).