tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C34H43F3N6O6 — CID 69362853

About tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 69362853) has the molecular formula C34H43F3N6O6 and a molecular weight of 688.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 69362853
• Molecular Formula: C34H43F3N6O6
• Molecular Weight: 688.75 g/mol
• Exact Mass: 688.32
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCN2C(=O)N(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1
• InChI: InChI=1S/C34H43F3N6O6/c1-31(2,3)49-29(47)40-32(4,5)27(45)39-25(16-11-14-23-12-7-6-8-13-23)26(44)41-18-19-43-30(48)42(22-34(35,36)37)28(46)33(43,21-41)20-24-15-9-10-17-38-24/h6-10,12-13,15,17,25H,11,14,16,18-22H2,1-5H3,(H,39,45)(H,40,47)/t25-,33+/m1/s1
• InChIKey: FZEBEXWYBRGTCL-HPMVVLTCSA-N
• XLogP: 3.84
• TPSA: 141.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.75
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 69362853) is tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCN2C(=O)N(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is FZEBEXWYBRGTCL-HPMVVLTCSA-N. The full InChI is InChI=1S/C34H43F3N6O6/c1-31(2,3)49-29(47)40-32(4,5)27(45)39-25(16-11-14-23-12-7-6-8-13-23)26(44)41-18-19-43-30(48)42(22-34(35,36)37)28(46)33(43,21-41)20-24-15-9-10-17-38-24/h6-10,12-13,15,17,25H,11,14,16,18-22H2,1-5H3,(H,39,45)(H,40,47)/t25-,33+/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 688.75 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69362853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).