(2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H31F3N4O4 — CID 66644578

About (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 66644578) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 66644578
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCCCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C31H31F3N4O4/c32-31(33,34)24-14-5-4-11-22(24)20-38-26(15-16-27(38)39)29(41)37-25(19-21-9-2-1-3-10-21)28(40)30(42)36-18-8-13-23-12-6-7-17-35-23/h1-7,9-12,14,17,25-26H,8,13,15-16,18-20H2,(H,36,42)(H,37,41)/t25?,26-/m0/s1
• InChIKey: WFOVTAIFXLYWTP-AMVUTOCUSA-N
• XLogP: 3.64
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 66644578) is (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCCCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F.

What is the InChIKey of (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WFOVTAIFXLYWTP-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c32-31(33,34)24-14-5-4-11-22(24)20-38-26(15-16-27(38)39)29(41)37-25(19-21-9-2-1-3-10-21)28(40)30(42)36-18-8-13-23-12-6-7-17-35-23/h1-7,9-12,14,17,25-26H,8,13,15-16,18-20H2,(H,36,42)(H,37,41)/t25?,26-/m0/s1.

What are the key properties of (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 580.61 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66644578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).