1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C47H64F6N10O7 — CID 58364480

About 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 58364480) has the molecular formula C47H64F6N10O7 and a molecular weight of 995.08 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58364480
• Molecular Formula: C47H64F6N10O7
• Molecular Weight: 995.08 g/mol
• Exact Mass: 994.49
• IUPAC Name: 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(N)C(=O)N1CCCC1C(=O)NC(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)C(C)C
• InChI: InChI=1S/C47H64F6N10O7/c1-23(2)37(54)43(68)60-14-7-11-33(60)41(66)56-39(25(5)6)45(70)62-16-9-12-34(62)42(67)57-38(24(3)4)44(69)61-15-8-10-32(61)40(65)55-28(18-27-19-30(49)31(50)22-29(27)48)21-35(64)26-13-17-63-36(20-26)58-59-46(63)47(51,52)53/h19,22-26,28,32-34,37-39H,7-18,20-21,54H2,1-6H3,(H,55,65)(H,56,66)(H,57,67)
• InChIKey: XQJUUOCPBIYZDZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 222.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.08
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 58364480) is 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)C(N)C(=O)N1CCCC1C(=O)NC(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)C(C)C.

What is the InChIKey of 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is XQJUUOCPBIYZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64F6N10O7/c1-23(2)37(54)43(68)60-14-7-11-33(60)41(66)56-39(25(5)6)45(70)62-16-9-12-34(62)42(67)57-38(24(3)4)44(69)61-15-8-10-32(61)40(65)55-28(18-27-19-30(49)31(50)22-29(27)48)21-35(64)26-13-17-63-36(20-26)58-59-46(63)47(51,52)53/h19,22-26,28,32-34,37-39H,7-18,20-21,54H2,1-6H3,(H,55,65)(H,56,66)(H,57,67).

What are the key properties of 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 995.08 g/mol, XLogP of 3.20, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-3-methylbutanoyl)-N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58364480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).