(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide

C37H46N4O6 — CID 3010249

About (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide (PubChem CID 3010249) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide
• PubChem CID: 3010249
• Molecular Formula: C37H46N4O6
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.34
• IUPAC Name: (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCNC(=O)C1=O
• InChI: InChI=1S/C37H46N4O6/c1-24(2)33(41-19-18-38-36(45)37(41)46)35(44)39-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)40-32(43)23-47-34-25(3)12-11-13-26(34)4/h5-17,24,29-31,33,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t29-,30-,31-,33-/m0/s1
• InChIKey: ZCRLFINHXYZBOC-QUUJSONZSA-N
• XLogP: 2.87
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide (CID 3010249) is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCNC(=O)C1=O.

What is the InChIKey of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide?

The InChIKey is ZCRLFINHXYZBOC-QUUJSONZSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-24(2)33(41-19-18-38-36(45)37(41)46)35(44)39-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)40-32(43)23-47-34-25(3)12-11-13-26(34)4/h5-17,24,29-31,33,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t29-,30-,31-,33-/m0/s1.

What are the key properties of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide?

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide has a molecular weight of 642.80 g/mol, XLogP of 2.87, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide is sourced from PubChem (CID 3010249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).