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

C35H40N4O5 — CID 53301749

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

(5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione (PubChem CID 53301749) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is (5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
• PubChem CID: 53301749
• Molecular Formula: C35H40N4O5
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.30
• IUPAC Name: (5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
• SMILES: O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CCc2ccccc2)C1=O
• InChI: InChI=1S/C35H40N4O5/c40-31-16-14-27(15-17-31)19-22-39-30(23-28-11-5-2-6-12-28)25-37(34(43)35(39)44)20-8-7-13-29-24-36-32(41)33(42)38(29)21-18-26-9-3-1-4-10-26/h1-6,9-12,14-17,29-30,40H,7-8,13,18-25H2,(H,36,41)/t29-,30+/m1/s1
• InChIKey: LPOMRUVHKIQEQT-IHLOFXLRSA-N
• XLogP: 2.96
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione?

The IUPAC name of (5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione (CID 53301749) is (5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione.

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

The canonical SMILES for (5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione is O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CCc2ccccc2)C1=O.

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

The InChIKey is LPOMRUVHKIQEQT-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H40N4O5/c40-31-16-14-27(15-17-31)19-22-39-30(23-28-11-5-2-6-12-28)25-37(34(43)35(39)44)20-8-7-13-29-24-36-32(41)33(42)38(29)21-18-26-9-3-1-4-10-26/h1-6,9-12,14-17,29-30,40H,7-8,13,18-25H2,(H,36,41)/t29-,30+/m1/s1.

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

(5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione has a molecular weight of 596.73 g/mol, XLogP of 2.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione is sourced from PubChem (CID 53301749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).