(5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

C33H36N4O5 — CID 53301817

About (5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

(5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (PubChem CID 53301817) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is (5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
• PubChem CID: 53301817
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: (5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
• SMILES: O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C33H36N4O5/c38-29-16-14-24(15-17-29)19-28-23-35(32(41)33(42)37(28)22-26-11-5-2-6-12-26)18-8-7-13-27-20-34-30(39)31(40)36(27)21-25-9-3-1-4-10-25/h1-6,9-12,14-17,27-28,38H,7-8,13,18-23H2,(H,34,39)/t27-,28+/m1/s1
• InChIKey: QTSRDMJXWQZZAH-IZLXSDGUSA-N
• XLogP: 2.87
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	2.87
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)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?

The IUPAC name of (5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (CID 53301817) is (5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.

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

The canonical SMILES for (5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O.

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

The InChIKey is QTSRDMJXWQZZAH-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H36N4O5/c38-29-16-14-24(15-17-29)19-28-23-35(32(41)33(42)37(28)22-26-11-5-2-6-12-26)18-8-7-13-27-20-34-30(39)31(40)36(27)21-25-9-3-1-4-10-25/h1-6,9-12,14-17,27-28,38H,7-8,13,18-23H2,(H,34,39)/t27-,28+/m1/s1.

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

(5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione has a molecular weight of 568.67 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-benzyl-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53301817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).