[(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate

C37H49N4O8P — CID 67235637

About [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate

[(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate (PubChem CID 67235637) has the molecular formula C37H49N4O8P and a molecular weight of 708.79 g/mol. Its IUPAC name is [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate
• PubChem CID: 67235637
• Molecular Formula: C37H49N4O8P
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.33
• IUPAC Name: [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C(c1ccccc1)C(CCOP(=O)(O)O)NC(=O)[C@H](C(C)C)N1CCCNC1=O
• InChI: InChI=1S/C37H49N4O8P/c1-25(2)34(41-21-12-20-38-37(41)44)36(43)40-30(19-22-49-50(45,46)47)33(29-17-9-6-10-18-29)31(23-28-15-7-5-8-16-28)39-32(42)24-48-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-31,33-34H,12,19-24H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)(H2,45,46,47)/t30?,31-,33?,34-/m0/s1
• InChIKey: JRIMCCVJJKNTGS-IETAOCBLSA-N
• XLogP: 4.62
• TPSA: 166.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate?

The IUPAC name of [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate (CID 67235637) is [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate.

What is the SMILES notation for [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate?

The canonical SMILES for [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C(c1ccccc1)C(CCOP(=O)(O)O)NC(=O)[C@H](C(C)C)N1CCCNC1=O.

What is the InChIKey of [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate?

The InChIKey is JRIMCCVJJKNTGS-IETAOCBLSA-N. The full InChI is InChI=1S/C37H49N4O8P/c1-25(2)34(41-21-12-20-38-37(41)44)36(43)40-30(19-22-49-50(45,46)47)33(29-17-9-6-10-18-29)31(23-28-15-7-5-8-16-28)39-32(42)24-48-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-31,33-34H,12,19-24H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)(H2,45,46,47)/t30?,31-,33?,34-/m0/s1.

What are the key properties of [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate?

[(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate has a molecular weight of 708.79 g/mol, XLogP of 4.62, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate is sourced from PubChem (CID 67235637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).