N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide

C25H33F3N6O5 — CID 171790847

IUPACN-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCC(C)c1nocc1C(=O)N[C@H](C(=O)Nc1cc(CN2C[C@@H](C(F)(F)F)NC2=O)ccn1)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C25H33F3N6O5/c1-13(2)19-16(12-38-33-19)21(35)32-20(14(3)39-24(4,5)6)22(36)31-18-9-15(7-8-29-18)10-34-11-17(25(26,27)28)30-23(34)37/h7-9,12-14,17,20H,10-11H2,1-6H3,(H,30,37)(H,32,35)(H,29,31,36)/t14-,17+,20+/m1/s1
InChIKeyPYYYGHOOTZYPGK-LIVBEALHSA-N
MW554.57 g/mol
LogP3.59
Rot. Bonds9

About N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide

N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 171790847) has the molecular formula C25H33F3N6O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID171790847
Molecular FormulaC25H33F3N6O5
Molecular Weight554.57 g/mol
Exact Mass554.25
IUPAC NameN-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCC(C)c1nocc1C(=O)N[C@H](C(=O)Nc1cc(CN2C[C@@H](C(F)(F)F)NC2=O)ccn1)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C25H33F3N6O5/c1-13(2)19-16(12-38-33-19)21(35)32-20(14(3)39-24(4,5)6)22(36)31-18-9-15(7-8-29-18)10-34-11-17(25(26,27)28)30-23(34)37/h7-9,12-14,17,20H,10-11H2,1-6H3,(H,30,37)(H,32,35)(H,29,31,36)/t14-,17+,20+/m1/s1
InChIKeyPYYYGHOOTZYPGK-LIVBEALHSA-N
XLogP3.59
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide (CID 171790847) is N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide is CC(C)c1nocc1C(=O)N[C@H](C(=O)Nc1cc(CN2C[C@@H](C(F)(F)F)NC2=O)ccn1)[C@@H](C)OC(C)(C)C.
What is the InChIKey of N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is PYYYGHOOTZYPGK-LIVBEALHSA-N. The full InChI is InChI=1S/C25H33F3N6O5/c1-13(2)19-16(12-38-33-19)21(35)32-20(14(3)39-24(4,5)6)22(36)31-18-9-15(7-8-29-18)10-34-11-17(25(26,27)28)30-23(34)37/h7-9,12-14,17,20H,10-11H2,1-6H3,(H,30,37)(H,32,35)(H,29,31,36)/t14-,17+,20+/m1/s1.
What are the key properties of N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]butan-2-yl]-3-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 171790847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).