(2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C33H43N5O4 — CID 53340513

About (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 53340513) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 53340513
• Molecular Formula: C33H43N5O4
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.33
• IUPAC Name: (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@H](Cc3ccccc3)C(=O)N(CCc3ccccc3)C[C@@H]12)C1CCCCC1
• InChI: InChI=1S/C33H43N5O4/c1-23(34-2)31(40)35-30(26-16-10-5-11-17-26)33(42)37-22-29(39)38-27(20-25-14-8-4-9-15-25)32(41)36(21-28(37)38)19-18-24-12-6-3-7-13-24/h3-4,6-9,12-15,23,26-28,30,34H,5,10-11,16-22H2,1-2H3,(H,35,40)/t23-,27+,28-,30-/m0/s1
• InChIKey: RFSXAWVJKQKVCV-OCHQXGPDSA-N
• XLogP: 2.35
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 53340513) is (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@H](Cc3ccccc3)C(=O)N(CCc3ccccc3)C[C@@H]12)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is RFSXAWVJKQKVCV-OCHQXGPDSA-N. The full InChI is InChI=1S/C33H43N5O4/c1-23(34-2)31(40)35-30(26-16-10-5-11-17-26)33(42)37-22-29(39)38-27(20-25-14-8-4-9-15-25)32(41)36(21-28(37)38)19-18-24-12-6-3-7-13-24/h3-4,6-9,12-15,23,26-28,30,34H,5,10-11,16-22H2,1-2H3,(H,35,40)/t23-,27+,28-,30-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 573.74 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 53340513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).