(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride

C32H42ClN5O4 — CID 67380488

About (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride

(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride (PubChem CID 67380488) has the molecular formula C32H42ClN5O4 and a molecular weight of 596.17 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride
• PubChem CID: 67380488
• Molecular Formula: C32H42ClN5O4
• Molecular Weight: 596.17 g/mol
• Exact Mass: 595.29
• IUPAC Name: (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride
• SMILES: C[C@H](N)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1.Cl
• InChI: InChI=1S/C32H41N5O4.ClH/c1-22(33)30(39)34-29(25-15-9-4-10-16-25)32(41)36-21-28(38)37-26(19-24-13-7-3-8-14-24)31(40)35(20-27(36)37)18-17-23-11-5-2-6-12-23;/h2-3,5-8,11-14,22,25-27,29H,4,9-10,15-21,33H2,1H3,(H,34,39);1H/t22-,26-,27+,29-;/m0./s1
• InChIKey: FINCWQOFCJCOBC-CQNVTMFOSA-N
• XLogP: 2.51
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.17
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride?

The IUPAC name of (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride (CID 67380488) is (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride is C[C@H](N)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccccc1)C1CCCCC1.Cl.

What is the InChIKey of (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride?

The InChIKey is FINCWQOFCJCOBC-CQNVTMFOSA-N. The full InChI is InChI=1S/C32H41N5O4.ClH/c1-22(33)30(39)34-29(25-15-9-4-10-16-25)32(41)36-21-28(38)37-26(19-24-13-7-3-8-14-24)31(40)35(20-27(36)37)18-17-23-11-5-2-6-12-23;/h2-3,5-8,11-14,22,25-27,29H,4,9-10,15-21,33H2,1H3,(H,34,39);1H/t22-,26-,27+,29-;/m0./s1.

What are the key properties of (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride?

(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride has a molecular weight of 596.17 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride is sourced from PubChem (CID 67380488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).