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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride

C99H137ClF12N20O16 — CID 157150092

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride (PubChem CID 157150092) has the molecular formula C99H137ClF12N20O16 and a molecular weight of 2126.74 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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride.

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride
• PubChem CID: 157150092
• Molecular Formula: C99H137ClF12N20O16
• Molecular Weight: 2126.74 g/mol
• Exact Mass: 2125.00
• 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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride
• 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.CC(C)C(NC(=O)OC(C)(C)C)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.Cl
• InChI: InChI=1S/C52H72F6N10O9.C47H64F6N10O7.ClH/c1-26(2)40(60-44(71)36-14-11-18-66(36)47(74)41(27(3)4)61-45(72)37-15-12-19-67(37)48(75)42(28(5)6)62-50(76)77-51(7,8)9)46(73)65-17-10-13-35(65)43(70)59-31(21-30-22-33(54)34(55)25-32(30)53)24-38(69)29-16-20-68-39(23-29)63-64-49(68)52(56,57)58;1-23(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;/h22,25-29,31,35-37,40-42H,10-21,23-24H2,1-9H3,(H,59,70)(H,60,71)(H,61,72)(H,62,76);19,22-26,28,32-34,37-39H,7-18,20-21,54H2,1-6H3,(H,55,65)(H,56,66)(H,57,67);1H
• InChIKey: XLCLGPGCTQEJDA-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 456.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.74
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride?

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride (CID 157150092) 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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride.

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride?

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride 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.CC(C)C(NC(=O)OC(C)(C)C)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.Cl.

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride?

The InChIKey is XLCLGPGCTQEJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72F6N10O9.C47H64F6N10O7.ClH/c1-26(2)40(60-44(71)36-14-11-18-66(36)47(74)41(27(3)4)61-45(72)37-15-12-19-67(37)48(75)42(28(5)6)62-50(76)77-51(7,8)9)46(73)65-17-10-13-35(65)43(70)59-31(21-30-22-33(54)34(55)25-32(30)53)24-38(69)29-16-20-68-39(23-29)63-64-49(68)52(56,57)58;1-23(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;/h22,25-29,31,35-37,40-42H,10-21,23-24H2,1-9H3,(H,59,70)(H,60,71)(H,61,72)(H,62,76);19,22-26,28,32-34,37-39H,7-18,20-21,54H2,1-6H3,(H,55,65)(H,56,66)(H,57,67);1H.

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride?

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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride has a molecular weight of 2126.74 g/mol, XLogP of 8.39, 35 rotatable bonds, 8 hydrogen bond donors, and 23 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;tert-butyl N-[3-methyl-1-[2-[[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]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 157150092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).