tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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

C51H71F6N11O9 — CID 45110411

About tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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

tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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 (PubChem CID 45110411) has the molecular formula C51H71F6N11O9 and a molecular weight of 1096.18 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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
• PubChem CID: 45110411
• Molecular Formula: C51H71F6N11O9
• Molecular Weight: 1096.18 g/mol
• Exact Mass: 1095.53
• IUPAC Name: tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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
• SMILES: 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)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C)C(C)C
• InChI: InChI=1S/C51H71F6N11O9/c1-26(2)39(59-43(71)35-14-11-17-66(35)46(74)40(27(3)4)60-44(72)36-15-12-18-67(36)47(75)41(28(5)6)61-49(76)77-50(7,8)9)45(73)65-16-10-13-34(65)42(70)58-30(21-29-22-32(53)33(54)24-31(29)52)23-38(69)64-19-20-68-37(25-64)62-63-48(68)51(55,56)57/h22,24,26-28,30,34-36,39-41H,10-21,23,25H2,1-9H3,(H,58,70)(H,59,71)(H,60,72)(H,61,76)
• InChIKey: WTUBRAJZOPDDSL-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 237.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.18
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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?

The IUPAC name of tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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 (CID 45110411) is tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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.

What is the SMILES notation for tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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?

The canonical SMILES for tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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 is 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)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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?

The InChIKey is WTUBRAJZOPDDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71F6N11O9/c1-26(2)39(59-43(71)35-14-11-17-66(35)46(74)40(27(3)4)60-44(72)36-15-12-18-67(36)47(75)41(28(5)6)61-49(76)77-50(7,8)9)45(73)65-16-10-13-34(65)42(70)58-30(21-29-22-32(53)33(54)24-31(29)52)23-38(69)64-19-20-68-37(25-64)62-63-48(68)51(55,56)57/h22,24,26-28,30,34-36,39-41H,10-21,23,25H2,1-9H3,(H,58,70)(H,59,71)(H,60,72)(H,61,76).

What are the key properties of tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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?

tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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 has a molecular weight of 1096.18 g/mol, XLogP of 3.98, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-[2-[[3-methyl-1-[2-[[3-methyl-1-oxo-1-[2-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-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 is sourced from PubChem (CID 45110411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).