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

C39H56F5N8O5P — CID 143956053

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

1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[4-[3-[difluoro(phosphanyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;ethane (PubChem CID 143956053) has the molecular formula C39H56F5N8O5P and a molecular weight of 842.89 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[4-[3-[difluoro(phosphanyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[4-[3-[difluoro(phosphanyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;ethane
• PubChem CID: 143956053
• Molecular Formula: C39H56F5N8O5P
• Molecular Weight: 842.89 g/mol
• Exact Mass: 842.40
• IUPAC Name: 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[4-[3-[difluoro(phosphanyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;ethane
• SMILES: CC.CC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)C1CCn2c(nnc2C(F)(F)P)C1)Cc1cc(F)c(F)cc1F)C(C)C
• InChI: InChI=1S/C37H50F5N8O5P.C2H6/c1-18(2)30(43)34(54)48-10-5-8-27(48)33(53)45-31(19(3)4)35(55)49-11-6-7-26(49)32(52)44-22(13-21-14-24(39)25(40)17-23(21)38)16-28(51)20-9-12-50-29(15-20)46-47-36(50)37(41,42)56;1-2/h14,17-20,22,26-27,30-31H,5-13,15-16,43,56H2,1-4H3,(H,44,52)(H,45,53);1-2H3
• InChIKey: RXPMHPCSWDVSDJ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 172.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.89
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[4-[3-[difluoro(phosphanyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;ethane (CID 143956053) is 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[4-[3-[difluoro(phosphanyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;ethane.

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

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

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

The InChIKey is RXPMHPCSWDVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F5N8O5P.C2H6/c1-18(2)30(43)34(54)48-10-5-8-27(48)33(53)45-31(19(3)4)35(55)49-11-6-7-26(49)32(52)44-22(13-21-14-24(39)25(40)17-23(21)38)16-28(51)20-9-12-50-29(15-20)46-47-36(50)37(41,42)56;1-2/h14,17-20,22,26-27,30-31H,5-13,15-16,43,56H2,1-4H3,(H,44,52)(H,45,53);1-2H3.

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

1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[4-[3-[difluoro(phosphanyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 842.89 g/mol, XLogP of 4.00, 14 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-[1-[2-[[4-[3-[difluoro(phosphanyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 143956053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).