N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide

C23H31F3N4O5 — CID 162479122

About N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide

N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide (PubChem CID 162479122) has the molecular formula C23H31F3N4O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
• PubChem CID: 162479122
• Molecular Formula: C23H31F3N4O5
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.22
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
• SMILES: CC(C)CC(NC(=O)CC(O)(c1ccccc1)C(F)(F)F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O
• InChI: InChI=1S/C23H31F3N4O5/c1-13(2)10-17(21(34)30-16(19(27)32)11-14-8-9-28-20(14)33)29-18(31)12-22(35,23(24,25)26)15-6-4-3-5-7-15/h3-7,13-14,16-17,35H,8-12H2,1-2H3,(H2,27,32)(H,28,33)(H,29,31)(H,30,34)/t14-,16-,17?,22?/m0/s1
• InChIKey: NKLFKRVXVXJUEE-JTSWSMOISA-N
• XLogP: 0.85
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide?

The IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide (CID 162479122) is N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide is CC(C)CC(NC(=O)CC(O)(c1ccccc1)C(F)(F)F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide?

The InChIKey is NKLFKRVXVXJUEE-JTSWSMOISA-N. The full InChI is InChI=1S/C23H31F3N4O5/c1-13(2)10-17(21(34)30-16(19(27)32)11-14-8-9-28-20(14)33)29-18(31)12-22(35,23(24,25)26)15-6-4-3-5-7-15/h3-7,13-14,16-17,35H,8-12H2,1-2H3,(H2,27,32)(H,28,33)(H,29,31)(H,30,34)/t14-,16-,17?,22?/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide?

N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide has a molecular weight of 500.52 g/mol, XLogP of 0.85, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide is sourced from PubChem (CID 162479122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).