1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide

C37H46F6N8O5 — CID 140634157

About 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide

1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 140634157) has the molecular formula C37H46F6N8O5 and a molecular weight of 796.81 g/mol. Its IUPAC name is 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 140634157
• Molecular Formula: C37H46F6N8O5
• Molecular Weight: 796.81 g/mol
• Exact Mass: 796.35
• IUPAC Name: 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(N)C(=O)C1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(CC(=O)N2C=CN3C(=C2)N=NC3C(F)(F)F)Cc2cc(F)c(F)cc2F)C(C)C)CCCC1
• InChI: InChI=1S/C37H46F6N8O5/c1-19(2)29(44)31(53)36(9-5-6-10-36)35(56)46-30(20(3)4)33(55)50-11-7-8-26(50)32(54)45-22(14-21-15-24(39)25(40)17-23(21)38)16-28(52)49-12-13-51-27(18-49)47-48-34(51)37(41,42)43/h12-13,15,17-20,22,26,29-30,34H,5-11,14,16,44H2,1-4H3,(H,45,54)(H,46,56)
• InChIKey: LDBSGGXWUXNXON-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 169.87 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	796.81
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide (CID 140634157) is 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide is CC(C)C(N)C(=O)C1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(CC(=O)N2C=CN3C(=C2)N=NC3C(F)(F)F)Cc2cc(F)c(F)cc2F)C(C)C)CCCC1.

What is the InChIKey of 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is LDBSGGXWUXNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F6N8O5/c1-19(2)29(44)31(53)36(9-5-6-10-36)35(56)46-30(20(3)4)33(55)50-11-7-8-26(50)32(54)45-22(14-21-15-24(39)25(40)17-23(21)38)16-28(52)49-12-13-51-27(18-49)47-48-34(51)37(41,42)43/h12-13,15,17-20,22,26,29-30,34H,5-11,14,16,44H2,1-4H3,(H,45,54)(H,46,56).

What are the key properties of 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?

1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 796.81 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-(2-amino-3-methylbutanoyl)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-N-[4-oxo-4-[3-(trifluoromethyl)-3H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140634157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).