(2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide

C27H35F3N6O4 — CID 166149116

About (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide

(2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide (PubChem CID 166149116) has the molecular formula C27H35F3N6O4 and a molecular weight of 564.61 g/mol. Its IUPAC name is (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide
• PubChem CID: 166149116
• Molecular Formula: C27H35F3N6O4
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.27
• IUPAC Name: (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCN(Cc2ccccc2)C[C@@H]1C(=O)N[C@@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C27H35F3N6O4/c1-26(2,3)21(34-25(40)27(28,29)30)24(39)36-12-11-35(15-17-7-5-4-6-8-17)16-20(36)23(38)33-19(14-31)13-18-9-10-32-22(18)37/h4-8,18-21H,9-13,15-16H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)/t18-,19+,20+,21+/m0/s1
• InChIKey: QLWQBCKYRPLMNX-DOIPELPJSA-N
• XLogP: 1.33
• TPSA: 134.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide?

The IUPAC name of (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide (CID 166149116) is (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide.

What is the SMILES notation for (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide?

The canonical SMILES for (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCN(Cc2ccccc2)C[C@@H]1C(=O)N[C@@H](C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide?

The InChIKey is QLWQBCKYRPLMNX-DOIPELPJSA-N. The full InChI is InChI=1S/C27H35F3N6O4/c1-26(2,3)21(34-25(40)27(28,29)30)24(39)36-12-11-35(15-17-7-5-4-6-8-17)16-20(36)23(38)33-19(14-31)13-18-9-10-32-22(18)37/h4-8,18-21H,9-13,15-16H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)/t18-,19+,20+,21+/m0/s1.

What are the key properties of (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide?

(2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide is sourced from PubChem (CID 166149116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).