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

C23H29F3N4O4 — CID 166494866

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

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide (PubChem CID 166494866) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
• PubChem CID: 166494866
• Molecular Formula: C23H29F3N4O4
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.21
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)CC(O)(c1ccccc1)C(F)(F)F)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C23H29F3N4O4/c1-14(2)10-18(21(33)29-17(13-27)11-15-8-9-28-20(15)32)30-19(31)12-22(34,23(24,25)26)16-6-4-3-5-7-16/h3-7,14-15,17-18,34H,8-12H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t15-,17-,18-,22?/m0/s1
• InChIKey: UWGSKJMMYHECEE-RPHMIZLBSA-N
• XLogP: 1.89
• TPSA: 131.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide (CID 166494866) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide.

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

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

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

The InChIKey is UWGSKJMMYHECEE-RPHMIZLBSA-N. The full InChI is InChI=1S/C23H29F3N4O4/c1-14(2)10-18(21(33)29-17(13-27)11-15-8-9-28-20(15)32)30-19(31)12-22(34,23(24,25)26)16-6-4-3-5-7-16/h3-7,14-15,17-18,34H,8-12H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t15-,17-,18-,22?/m0/s1.

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

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide has a molecular weight of 482.50 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide is sourced from PubChem (CID 166494866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).