tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C39H49F2N5O5 — CID 166536117

IUPACtert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(NC(=O)C1CCCN1C(=O)C(c1cc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)no1)C(C)C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C39H49F2N5O5/c1-24(2)33(31-21-32(43-51-31)45-22-39(23-45)16-19-44(20-17-39)37(49)50-38(4,5)6)36(48)46-18-8-11-30(46)35(47)42-25(3)26-12-14-27(15-13-26)34-28(40)9-7-10-29(34)41/h7,9-10,12-15,21,24-25,30,33H,8,11,16-20,22-23H2,1-6H3,(H,42,47)
InChIKeyFPVZNOZWRZJOLJ-UHFFFAOYSA-N
MW705.85 g/mol
LogP7.07
Rot. Bonds8

About tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 166536117) has the molecular formula C39H49F2N5O5 and a molecular weight of 705.85 g/mol. Its IUPAC name is tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID166536117
Molecular FormulaC39H49F2N5O5
Molecular Weight705.85 g/mol
Exact Mass705.37
IUPAC Nametert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(NC(=O)C1CCCN1C(=O)C(c1cc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)no1)C(C)C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C39H49F2N5O5/c1-24(2)33(31-21-32(43-51-31)45-22-39(23-45)16-19-44(20-17-39)37(49)50-38(4,5)6)36(48)46-18-8-11-30(46)35(47)42-25(3)26-12-14-27(15-13-26)34-28(40)9-7-10-29(34)41/h7,9-10,12-15,21,24-25,30,33H,8,11,16-20,22-23H2,1-6H3,(H,42,47)
InChIKeyFPVZNOZWRZJOLJ-UHFFFAOYSA-N
XLogP7.07
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.85
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166536192
tert-butyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
CID 139577248
tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 166535802
tert-butyl 4-[[5-[3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 167303046
3-methyl-2-[3-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]butanoic acid
CID 156885263
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 174028144
(2S,4R)-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167239061
1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 169000651
tert-butyl 4-[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]oxypiperidine-1-carboxylate
CID 169000708
(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170293643
(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 156719944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 166536117) is tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(NC(=O)C1CCCN1C(=O)C(c1cc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)no1)C(C)C)c1ccc(-c2c(F)cccc2F)cc1.
What is the InChIKey of tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is FPVZNOZWRZJOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F2N5O5/c1-24(2)33(31-21-32(43-51-31)45-22-39(23-45)16-19-44(20-17-39)37(49)50-38(4,5)6)36(48)46-18-8-11-30(46)35(47)42-25(3)26-12-14-27(15-13-26)34-28(40)9-7-10-29(34)41/h7,9-10,12-15,21,24-25,30,33H,8,11,16-20,22-23H2,1-6H3,(H,42,47).
What are the key properties of tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 705.85 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[1-[2-[1-[4-(2,6-difluorophenyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 166536117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).