N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide

About N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide

N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide (PubChem CID 167333863) has the molecular formula C21H27F3N6O6 and a molecular weight of 516.48 g/mol. Its IUPAC name is N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide.

Molecular Properties

Compound Name	N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide
PubChem CID	167333863
Molecular Formula	C21H27F3N6O6
Molecular Weight	516.48 g/mol
Exact Mass	516.19
IUPAC Name	N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide
SMILES	CC(C)C[C@H](NC(=O)C(N)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccnc(C(F)(F)F)n1
InChI	InChI=1S/C21H27F3N6O6/c1-10(2)7-13(29-19(35)16(25)32)18(34)28-12(8-11-3-5-26-17(11)33)14(31)9-36-15-4-6-27-20(30-15)21(22,23)24/h4,6,10-13H,3,5,7-9H2,1-2H3,(H2,25,32)(H,26,33)(H,28,34)(H,29,35)/t11-,12-,13-/m0/s1
InChIKey	QFSPAXXYOSGCOR-AVGNSLFASA-N
XLogP	-0.53
TPSA	182.47 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide?

The IUPAC name of N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide (CID 167333863) is N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide.

What is the SMILES notation for N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide?

The canonical SMILES for N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide is CC(C)C[C@H](NC(=O)C(N)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccnc(C(F)(F)F)n1.

What is the InChIKey of N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide?

The InChIKey is QFSPAXXYOSGCOR-AVGNSLFASA-N. The full InChI is InChI=1S/C21H27F3N6O6/c1-10(2)7-13(29-19(35)16(25)32)18(34)28-12(8-11-3-5-26-17(11)33)14(31)9-36-15-4-6-27-20(30-15)21(22,23)24/h4,6,10-13H,3,5,7-9H2,1-2H3,(H2,25,32)(H,26,33)(H,28,34)(H,29,35)/t11-,12-,13-/m0/s1.

What are the key properties of N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide?

N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide has a molecular weight of 516.48 g/mol, XLogP of -0.53, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-yl]amino]pentan-2-yl]oxamide is sourced from PubChem (CID 167333863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).