1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide

C37H48F6N8O5 — CID 58364456

About 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide

1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 58364456) has the molecular formula C37H48F6N8O5 and a molecular weight of 798.83 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58364456
• Molecular Formula: C37H48F6N8O5
• Molecular Weight: 798.83 g/mol
• Exact Mass: 798.37
• IUPAC Name: 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C
• InChI: InChI=1S/C37H48F6N8O5/c1-18(2)30(44)34(55)49-10-5-8-27(49)33(54)46-31(19(3)4)35(56)50-11-6-7-26(50)32(53)45-22(13-21-14-24(39)25(40)17-23(21)38)16-28(52)20-9-12-51-29(15-20)47-48-36(51)37(41,42)43/h14,17-20,22,26-27,30-31H,5-13,15-16,44H2,1-4H3,(H,45,53)(H,46,54)
• InChIKey: COJCZHOXJDTBFO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 172.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.83
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide (CID 58364456) is 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide is CC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C.

What is the InChIKey of 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is COJCZHOXJDTBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F6N8O5/c1-18(2)30(44)34(55)49-10-5-8-27(49)33(54)46-31(19(3)4)35(56)50-11-6-7-26(50)32(53)45-22(13-21-14-24(39)25(40)17-23(21)38)16-28(52)20-9-12-51-29(15-20)47-48-36(51)37(41,42)43/h14,17-20,22,26-27,30-31H,5-13,15-16,44H2,1-4H3,(H,45,53)(H,46,54).

What are the key properties of 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide?

1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 798.83 g/mol, XLogP of 3.07, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58364456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).