tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C37H44F3N5O3S — CID 178119448

IUPACtert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCc1snnc1[C@@H](c1cccc(N2Cc3c(cc([C@@H](C)N4CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C37H44F3N5O3S/c1-22(43-14-12-36(20-43)13-15-44(21-36)34(47)48-35(3,4)5)26-17-28-29(30(18-26)37(38,39)40)19-45(33(28)46)27-11-7-10-25(16-27)31(24-8-6-9-24)32-23(2)49-42-41-32/h7,10-11,16-18,22,24,31H,6,8-9,12-15,19-21H2,1-5H3/t22-,31-,36+/m1/s1
InChIKeyRDUBEASBPINTDR-RHSMTPJISA-N
MW695.85 g/mol
LogP8.35
Rot. Bonds6

About tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 178119448) has the molecular formula C37H44F3N5O3S and a molecular weight of 695.85 g/mol. Its IUPAC name is tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID178119448
Molecular FormulaC37H44F3N5O3S
Molecular Weight695.85 g/mol
Exact Mass695.31
IUPAC Nametert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCc1snnc1[C@@H](c1cccc(N2Cc3c(cc([C@@H](C)N4CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C37H44F3N5O3S/c1-22(43-14-12-36(20-43)13-15-44(21-36)34(47)48-35(3,4)5)26-17-28-29(30(18-26)37(38,39)40)19-45(33(28)46)27-11-7-10-25(16-27)31(24-8-6-9-24)32-23(2)49-42-41-32/h7,10-11,16-18,22,24,31H,6,8-9,12-15,19-21H2,1-5H3/t22-,31-,36+/m1/s1
InChIKeyRDUBEASBPINTDR-RHSMTPJISA-N
XLogP8.35
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate with MolForge

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Related Compounds

2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118845
tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 178118858
2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118871
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 178118913
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118931
1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
CID 178118963
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119122
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119123
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119132
2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 178119138
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119244
6-(1-chloroethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119246

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 178119448) is tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is Cc1snnc1[C@@H](c1cccc(N2Cc3c(cc([C@@H](C)N4CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1.
What is the InChIKey of tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is RDUBEASBPINTDR-RHSMTPJISA-N. The full InChI is InChI=1S/C37H44F3N5O3S/c1-22(43-14-12-36(20-43)13-15-44(21-36)34(47)48-35(3,4)5)26-17-28-29(30(18-26)37(38,39)40)19-45(33(28)46)27-11-7-10-25(16-27)31(24-8-6-9-24)32-23(2)49-42-41-32/h7,10-11,16-18,22,24,31H,6,8-9,12-15,19-21H2,1-5H3/t22-,31-,36+/m1/s1.
What are the key properties of tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 695.85 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-7-[(1R)-1-[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 178119448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).