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

C34H45N5O4 — CID 53340639

About (2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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 53340639) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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: 53340639
• Molecular Formula: C34H45N5O4
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.35
• IUPAC Name: (2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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]1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccc(C)cc1)C1CCCCC1
• InChI: InChI=1S/C34H45N5O4/c1-23-14-16-26(17-15-23)20-28-33(42)37(19-18-25-10-6-4-7-11-25)21-29-38(22-30(40)39(28)29)34(43)31(27-12-8-5-9-13-27)36-32(41)24(2)35-3/h4,6-7,10-11,14-17,24,27-29,31,35H,5,8-9,12-13,18-22H2,1-3H3,(H,36,41)/t24-,28-,29+,31-/m0/s1
• InChIKey: NVHFZHDIRIYPMI-OWTRXNHJSA-N
• XLogP: 2.66
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	2.66
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-[(4-methylphenyl)methyl]-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-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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 53340639) is (2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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]1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccc(C)cc1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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 NVHFZHDIRIYPMI-OWTRXNHJSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-23-14-16-26(17-15-23)20-28-33(42)37(19-18-25-10-6-4-7-11-25)21-29-38(22-30(40)39(28)29)34(43)31(27-12-8-5-9-13-27)36-32(41)24(2)35-3/h4,6-7,10-11,14-17,24,27-29,31,35H,5,8-9,12-13,18-22H2,1-3H3,(H,36,41)/t24-,28-,29+,31-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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 587.77 g/mol, XLogP of 2.66, 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-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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 53340639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).