tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid

C24H36F3N5O5 — CID 66969397

IUPACtert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1C[C@H](C)OCC1=O)N(C(=O)O)C(C)(C)C)C2
InChIInChI=1S/C24H36F3N5O5/c1-6-18-28-17-12-30(8-7-16(17)21(29-18)24(25,26)27)19(33)9-15(32(22(35)36)23(3,4)5)11-31-10-14(2)37-13-20(31)34/h14-15,19,33H,6-13H2,1-5H3,(H,35,36)/t14-,15-,19?/m0/s1
InChIKeyKJZVHFQECAJQPP-YIYRCGFGSA-N
MW531.58 g/mol
LogP2.52
Rot. Bonds7

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

tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid (PubChem CID 66969397) has the molecular formula C24H36F3N5O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid
PubChem CID66969397
Molecular FormulaC24H36F3N5O5
Molecular Weight531.58 g/mol
Exact Mass531.27
IUPAC Nametert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1C[C@H](C)OCC1=O)N(C(=O)O)C(C)(C)C)C2
InChIInChI=1S/C24H36F3N5O5/c1-6-18-28-17-12-30(8-7-16(17)21(29-18)24(25,26)27)19(33)9-15(32(22(35)36)23(3,4)5)11-31-10-14(2)37-13-20(31)34/h14-15,19,33H,6-13H2,1-5H3,(H,35,36)/t14-,15-,19?/m0/s1
InChIKeyKJZVHFQECAJQPP-YIYRCGFGSA-N
XLogP2.52
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid (CID 66969397) is tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid is CCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1C[C@H](C)OCC1=O)N(C(=O)O)C(C)(C)C)C2.
What is the InChIKey of tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid?
The InChIKey is KJZVHFQECAJQPP-YIYRCGFGSA-N. The full InChI is InChI=1S/C24H36F3N5O5/c1-6-18-28-17-12-30(8-7-16(17)21(29-18)24(25,26)27)19(33)9-15(32(22(35)36)23(3,4)5)11-31-10-14(2)37-13-20(31)34/h14-15,19,33H,6-13H2,1-5H3,(H,35,36)/t14-,15-,19?/m0/s1.
What are the key properties of tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid?
tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid has a molecular weight of 531.58 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66969397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).