tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid

C24H32F3N3O5 — CID 66969253

IUPACtert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid
SMILESC[C@H]1CN(C[C@H](CC(=O)N2CCc3c(cccc3C(F)(F)F)C2)N(C(=O)O)C(C)(C)C)C(=O)CO1
InChIInChI=1S/C24H32F3N3O5/c1-15-11-29(21(32)14-35-15)13-17(30(22(33)34)23(2,3)4)10-20(31)28-9-8-18-16(12-28)6-5-7-19(18)24(25,26)27/h5-7,15,17H,8-14H2,1-4H3,(H,33,34)/t15-,17-/m0/s1
InChIKeyRRNYCRDPWYBOJG-RDJZCZTQSA-N
MW499.53 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid

tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid (PubChem CID 66969253) has the molecular formula C24H32F3N3O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid
PubChem CID66969253
Molecular FormulaC24H32F3N3O5
Molecular Weight499.53 g/mol
Exact Mass499.23
IUPAC Nametert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid
SMILESC[C@H]1CN(C[C@H](CC(=O)N2CCc3c(cccc3C(F)(F)F)C2)N(C(=O)O)C(C)(C)C)C(=O)CO1
InChIInChI=1S/C24H32F3N3O5/c1-15-11-29(21(32)14-35-15)13-17(30(22(33)34)23(2,3)4)10-20(31)28-9-8-18-16(12-28)6-5-7-19(18)24(25,26)27/h5-7,15,17H,8-14H2,1-4H3,(H,33,34)/t15-,17-/m0/s1
InChIKeyRRNYCRDPWYBOJG-RDJZCZTQSA-N
XLogP3.37
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid (CID 66969253) is tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid is C[C@H]1CN(C[C@H](CC(=O)N2CCc3c(cccc3C(F)(F)F)C2)N(C(=O)O)C(C)(C)C)C(=O)CO1.
What is the InChIKey of tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid?
The InChIKey is RRNYCRDPWYBOJG-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H32F3N3O5/c1-15-11-29(21(32)14-35-15)13-17(30(22(33)34)23(2,3)4)10-20(31)28-9-8-18-16(12-28)6-5-7-19(18)24(25,26)27/h5-7,15,17H,8-14H2,1-4H3,(H,33,34)/t15-,17-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid has a molecular weight of 499.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66969253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).