N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide

C23H36F3N5O4 — CID 175458093

About N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide

N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide (PubChem CID 175458093) has the molecular formula C23H36F3N5O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide
• PubChem CID: 175458093
• Molecular Formula: C23H36F3N5O4
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.27
• IUPAC Name: N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide
• SMILES: CC(C)(C)CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)CC1CCCNC1=O
• InChI: InChI=1S/C23H36F3N5O4/c1-21(2,3)11-15(18(33)29-14(12-27)10-13-8-7-9-28-17(13)32)30-19(34)16(22(4,5)6)31-20(35)23(24,25)26/h13-16H,7-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t13?,14-,15?,16?/m0/s1
• InChIKey: GBXAZJTXDJXZCB-KXVRIMHRSA-N
• XLogP: 1.93
• TPSA: 140.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide?

The IUPAC name of N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide (CID 175458093) is N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide?

The canonical SMILES for N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide is CC(C)(C)CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)CC1CCCNC1=O.

What is the InChIKey of N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide?

The InChIKey is GBXAZJTXDJXZCB-KXVRIMHRSA-N. The full InChI is InChI=1S/C23H36F3N5O4/c1-21(2,3)11-15(18(33)29-14(12-27)10-13-8-7-9-28-17(13)32)30-19(34)16(22(4,5)6)31-20(35)23(24,25)26/h13-16H,7-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t13?,14-,15?,16?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide?

N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide has a molecular weight of 503.57 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 175458093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).