(5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione

C32H48N4O4 — CID 53301755

About (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione

(5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione (PubChem CID 53301755) has the molecular formula C32H48N4O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
• PubChem CID: 53301755
• Molecular Formula: C32H48N4O4
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.37
• IUPAC Name: (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
• SMILES: CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CCC1CCCCC1
• InChI: InChI=1S/C32H48N4O4/c1-24(2)21-28-23-34(31(39)32(40)36(28)20-17-26-13-7-4-8-14-26)18-10-9-15-27-22-33-29(37)30(38)35(27)19-16-25-11-5-3-6-12-25/h3,5-6,11-12,24,26-28H,4,7-10,13-23H2,1-2H3,(H,33,37)/t27-,28+/m1/s1
• InChIKey: UWUIUURCYFUHCZ-IZLXSDGUSA-N
• XLogP: 3.78
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?

The IUPAC name of (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione (CID 53301755) is (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione.

What is the SMILES notation for (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?

The canonical SMILES for (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione is CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CCC1CCCCC1.

What is the InChIKey of (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?

The InChIKey is UWUIUURCYFUHCZ-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H48N4O4/c1-24(2)21-28-23-34(31(39)32(40)36(28)20-17-26-13-7-4-8-14-26)18-10-9-15-27-22-33-29(37)30(38)35(27)19-16-25-11-5-3-6-12-25/h3,5-6,11-12,24,26-28H,4,7-10,13-23H2,1-2H3,(H,33,37)/t27-,28+/m1/s1.

What are the key properties of (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?

(5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione has a molecular weight of 552.76 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione is sourced from PubChem (CID 53301755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).