tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate

C24H34F3N5O5 — CID 90994674

IUPACtert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](CN1C[C@H](C)OCC1=O)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H34F3N5O5/c1-6-18-29-17-12-31(8-7-16(17)21(30-18)24(25,26)27)19(33)9-15(28-22(35)37-23(3,4)5)11-32-10-14(2)36-13-20(32)34/h14-15H,6-13H2,1-5H3,(H,28,35)/t14-,15-/m0/s1
InChIKeyQSENCVJGGOWUMI-GJZGRUSLSA-N
MW529.56 g/mol
LogP2.47
Rot. Bonds6

About tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 90994674) has the molecular formula C24H34F3N5O5 and a molecular weight of 529.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate
PubChem CID90994674
Molecular FormulaC24H34F3N5O5
Molecular Weight529.56 g/mol
Exact Mass529.25
IUPAC Nametert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](CN1C[C@H](C)OCC1=O)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H34F3N5O5/c1-6-18-29-17-12-31(8-7-16(17)21(30-18)24(25,26)27)19(33)9-15(28-22(35)37-23(3,4)5)11-32-10-14(2)36-13-20(32)34/h14-15H,6-13H2,1-5H3,(H,28,35)/t14-,15-/m0/s1
InChIKeyQSENCVJGGOWUMI-GJZGRUSLSA-N
XLogP2.47
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate (CID 90994674) is tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate is CCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](CN1C[C@H](C)OCC1=O)NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is QSENCVJGGOWUMI-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H34F3N5O5/c1-6-18-29-17-12-31(8-7-16(17)21(30-18)24(25,26)27)19(33)9-15(28-22(35)37-23(3,4)5)11-32-10-14(2)36-13-20(32)34/h14-15H,6-13H2,1-5H3,(H,28,35)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 529.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90994674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).