tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate

C39H50F3N7O3 — CID 178119937

IUPACtert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN(C)[C@H]5CCN([C@H]6C[C@@H](C)N(C(=O)OC(C)(C)C)C6)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C39H50F3N7O3/c1-24-17-38(18-24,35-44-43-23-46(35)7)27-9-8-10-28(16-27)49-22-32-31(34(49)50)14-26(15-33(32)39(40,41)42)19-45(6)29-11-12-47(20-29)30-13-25(2)48(21-30)36(51)52-37(3,4)5/h8-10,14-16,23-25,29-30H,11-13,17-22H2,1-7H3/t24?,25-,29+,30+,38?/m1/s1
InChIKeyRBQXGBGCWQRJSW-VQVPDDGESA-N
MW721.87 g/mol
LogP6.61
Rot. Bonds7

About tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 178119937) has the molecular formula C39H50F3N7O3 and a molecular weight of 721.87 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID178119937
Molecular FormulaC39H50F3N7O3
Molecular Weight721.87 g/mol
Exact Mass721.39
IUPAC Nametert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN(C)[C@H]5CCN([C@H]6C[C@@H](C)N(C(=O)OC(C)(C)C)C6)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C39H50F3N7O3/c1-24-17-38(18-24,35-44-43-23-46(35)7)27-9-8-10-28(16-27)49-22-32-31(34(49)50)14-26(15-33(32)39(40,41)42)19-45(6)29-11-12-47(20-29)30-13-25(2)48(21-30)36(51)52-37(3,4)5/h8-10,14-16,23-25,29-30H,11-13,17-22H2,1-7H3/t24?,25-,29+,30+,38?/m1/s1
InChIKeyRBQXGBGCWQRJSW-VQVPDDGESA-N
XLogP6.61
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.87
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate (CID 178119937) is tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate is CC1CC(c2cccc(N3Cc4c(cc(CN(C)[C@H]5CCN([C@H]6C[C@@H](C)N(C(=O)OC(C)(C)C)C6)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1.
What is the InChIKey of tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is RBQXGBGCWQRJSW-VQVPDDGESA-N. The full InChI is InChI=1S/C39H50F3N7O3/c1-24-17-38(18-24,35-44-43-23-46(35)7)27-9-8-10-28(16-27)49-22-32-31(34(49)50)14-26(15-33(32)39(40,41)42)19-45(6)29-11-12-47(20-29)30-13-25(2)48(21-30)36(51)52-37(3,4)5/h8-10,14-16,23-25,29-30H,11-13,17-22H2,1-7H3/t24?,25-,29+,30+,38?/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 721.87 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-methyl-4-[(3S)-3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]pyrrolidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178119937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).