(2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride

C39H48ClN5O4 — CID 142708852

About (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 142708852) has the molecular formula C39H48ClN5O4 and a molecular weight of 686.30 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 142708852
• Molecular Formula: C39H48ClN5O4
• Molecular Weight: 686.30 g/mol
• Exact Mass: 685.34
• IUPAC Name: (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccc(-c2ccccc2)cc1)C1CCCCC1.Cl
• InChI: InChI=1S/C39H47N5O4.ClH/c1-27(40-2)37(46)41-36(32-16-10-5-11-17-32)39(48)43-26-35(45)44-33(24-29-18-20-31(21-19-29)30-14-8-4-9-15-30)38(47)42(25-34(43)44)23-22-28-12-6-3-7-13-28;/h3-4,6-9,12-15,18-21,27,32-34,36,40H,5,10-11,16-17,22-26H2,1-2H3,(H,41,46);1H/t27-,33-,34+,36-;/m0./s1
• InChIKey: MNQQCJHSLCYCSW-GEFXHDRNSA-N
• XLogP: 4.44
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.30
LogP ≤ 5	4.44
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)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride (CID 142708852) is (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H]1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccc(-c2ccccc2)cc1)C1CCCCC1.Cl.

What is the InChIKey of (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is MNQQCJHSLCYCSW-GEFXHDRNSA-N. The full InChI is InChI=1S/C39H47N5O4.ClH/c1-27(40-2)37(46)41-36(32-16-10-5-11-17-32)39(48)43-26-35(45)44-33(24-29-18-20-31(21-19-29)30-14-8-4-9-15-30)38(47)42(25-34(43)44)23-22-28-12-6-3-7-13-28;/h3-4,6-9,12-15,18-21,27,32-34,36,40H,5,10-11,16-17,22-26H2,1-2H3,(H,41,46);1H/t27-,33-,34+,36-;/m0./s1.

What are the key properties of (2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride?

(2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 686.30 g/mol, XLogP of 4.44, 11 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)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 142708852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).