1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide

C36H49F6N9O5 — CID 118890877

About 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 118890877) has the molecular formula C36H49F6N9O5 and a molecular weight of 801.83 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 118890877
• Molecular Formula: C36H49F6N9O5
• Molecular Weight: 801.83 g/mol
• Exact Mass: 801.38
• IUPAC Name: 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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)N1CCn2c(nnc2C(F)(F)F)C1)CC1=C(F)CC(F)C(F)=C1)C(C)C
• InChI: InChI=1S/C36H49F6N9O5/c1-18(2)29(43)33(55)49-9-5-8-26(49)32(54)45-30(19(3)4)34(56)50-10-6-7-25(50)31(53)44-21(13-20-14-23(38)24(39)16-22(20)37)15-28(52)48-11-12-51-27(17-48)46-47-35(51)36(40,41)42/h14,18-19,21,24-26,29-30H,5-13,15-17,43H2,1-4H3,(H,44,53)(H,45,54)
• InChIKey: HELMKCYAPICFJZ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 175.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.83
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide (CID 118890877) is 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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)N1CCn2c(nnc2C(F)(F)F)C1)CC1=C(F)CC(F)C(F)=C1)C(C)C.

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

The InChIKey is HELMKCYAPICFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F6N9O5/c1-18(2)29(43)33(55)49-9-5-8-26(49)32(54)45-30(19(3)4)34(56)50-10-6-7-25(50)31(53)44-21(13-20-14-23(38)24(39)16-22(20)37)15-28(52)48-11-12-51-27(17-48)46-47-35(51)36(40,41)42/h14,18-19,21,24-26,29-30H,5-13,15-17,43H2,1-4H3,(H,44,53)(H,45,54).

What are the key properties of 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-oxo-1-[2-[[4-oxo-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 801.83 g/mol, XLogP of 2.83, 12 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-1-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118890877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).