[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C28H29F6N5O5 — CID 142885566

About [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 142885566) has the molecular formula C28H29F6N5O5 and a molecular weight of 629.56 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 142885566
• Molecular Formula: C28H29F6N5O5
• Molecular Weight: 629.56 g/mol
• Exact Mass: 629.21
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: C[C@H]1C(=O)N(Cc2ccccc2)CC2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC(NC(=O)CCN)C(=O)N21
• InChI: InChI=1S/C28H29F6N5O5/c1-16-24(41)37(12-17-5-3-2-4-6-17)14-23-38(13-21(25(42)39(16)23)36-22(40)7-8-35)26(43)44-15-18-9-19(27(29,30)31)11-20(10-18)28(32,33)34/h2-6,9-11,16,21,23H,7-8,12-15,35H2,1H3,(H,36,40)/t16-,21?,23?/m0/s1
• InChIKey: VJHGQEGOWNWFFL-ULKQQTICSA-N
• XLogP: 3.10
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 142885566) is [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is C[C@H]1C(=O)N(Cc2ccccc2)CC2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC(NC(=O)CCN)C(=O)N21.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The InChIKey is VJHGQEGOWNWFFL-ULKQQTICSA-N. The full InChI is InChI=1S/C28H29F6N5O5/c1-16-24(41)37(12-17-5-3-2-4-6-17)14-23-38(13-21(25(42)39(16)23)36-22(40)7-8-35)26(43)44-15-18-9-19(27(29,30)31)11-20(10-18)28(32,33)34/h2-6,9-11,16,21,23H,7-8,12-15,35H2,1H3,(H,36,40)/t16-,21?,23?/m0/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 629.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 142885566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).