sodium;bis(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);oxido formate;hydrochloride

C75H98ClF12N16NaO13 — CID 158258038

About sodium;bis(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);oxido formate;hydrochloride

sodium;bis(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);oxido formate;hydrochloride (PubChem CID 158258038) has the molecular formula C75H98ClF12N16NaO13 and a molecular weight of 1718.13 g/mol. Its IUPAC name is sodium;bis(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);oxido formate;hydrochloride.

Molecular Properties

• Compound Name: sodium;bis(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);oxido formate;hydrochloride
• PubChem CID: 158258038
• Molecular Formula: C75H98ClF12N16NaO13
• Molecular Weight: 1718.13 g/mol
• Exact Mass: 1716.69
• IUPAC Name: sodium;bis(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);oxido formate;hydrochloride
• 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.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.Cl.O=CO[O-].[Na+]
• InChI: InChI=1S/2C37H48F6N8O5.CH2O3.ClH.Na/c2*1-18(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;2-1-4-3;;/h2*14,17-20,22,26-27,30-31H,5-13,15-16,44H2,1-4H3,(H,45,53)(H,46,54);1,3H;1H;/q;;;;+1/p-1
• InChIKey: IHXUNOURNBTGDK-UHFFFAOYSA-M
• XLogP: 2.00
• TPSA: 394.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.13
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;bis(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);oxido formate;hydrochloride?

The IUPAC name of sodium;bis(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);oxido formate;hydrochloride (CID 158258038) is sodium;bis(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);oxido formate;hydrochloride.

What is the SMILES notation for sodium;bis(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);oxido formate;hydrochloride?

The canonical SMILES for sodium;bis(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);oxido formate;hydrochloride 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.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.Cl.O=CO[O-].[Na+].

What is the InChIKey of sodium;bis(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);oxido formate;hydrochloride?

The InChIKey is IHXUNOURNBTGDK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C37H48F6N8O5.CH2O3.ClH.Na/c2*1-18(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;2-1-4-3;;/h2*14,17-20,22,26-27,30-31H,5-13,15-16,44H2,1-4H3,(H,45,53)(H,46,54);1,3H;1H;/q;;;;+1/p-1.

What are the key properties of sodium;bis(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);oxido formate;hydrochloride?

sodium;bis(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);oxido formate;hydrochloride has a molecular weight of 1718.13 g/mol, XLogP of 2.00, 27 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis(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);oxido formate;hydrochloride is sourced from PubChem (CID 158258038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).