(2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide

C24H35F3N4O4 — CID 171534273

About (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide (PubChem CID 171534273) has the molecular formula C24H35F3N4O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 171534273
• Molecular Formula: C24H35F3N4O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.26
• IUPAC Name: (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide
• SMILES: C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)CC(C)C1(C)C
• InChI: InChI=1S/C24H35F3N4O4/c1-8-15(11-14-9-10-28-18(14)32)29-19(33)17-23(6,7)13(2)12-31(17)20(34)16(22(3,4)5)30-21(35)24(25,26)27/h1,13-17H,9-12H2,2-7H3,(H,28,32)(H,29,33)(H,30,35)/t13?,14-,15+,16?,17+/m0/s1
• InChIKey: RIRKYEFHSWABMP-MNSQOIKPSA-N
• XLogP: 1.60
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide (CID 171534273) is (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide is C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)CC(C)C1(C)C.

What is the InChIKey of (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is RIRKYEFHSWABMP-MNSQOIKPSA-N. The full InChI is InChI=1S/C24H35F3N4O4/c1-8-15(11-14-9-10-28-18(14)32)29-19(33)17-23(6,7)13(2)12-31(17)20(34)16(22(3,4)5)30-21(35)24(25,26)27/h1,13-17H,9-12H2,2-7H3,(H,28,32)(H,29,33)(H,30,35)/t13?,14-,15+,16?,17+/m0/s1.

What are the key properties of (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171534273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).