disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate

C38H49N4Na2O9P — CID 11556831

About disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate

disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate (PubChem CID 11556831) has the molecular formula C38H49N4Na2O9P and a molecular weight of 782.78 g/mol. Its IUPAC name is disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate.

Molecular Properties

• Compound Name: disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate
• PubChem CID: 11556831
• Molecular Formula: C38H49N4Na2O9P
• Molecular Weight: 782.78 g/mol
• Exact Mass: 782.30
• IUPAC Name: disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C(C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OCOP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C38H51N4O9P.2Na/c1-26(2)35(42-20-12-19-39-38(42)45)37(44)40-31(21-29-15-7-5-8-16-29)23-33(50-25-51-52(46,47)48)32(22-30-17-9-6-10-18-30)41-34(43)24-49-36-27(3)13-11-14-28(36)4;;/h5-11,13-18,26,31-33,35H,12,19-25H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)(H2,46,47,48);;/q;2*+1/p-2/t31-,32-,33?,35-;;/m0../s1
• InChIKey: STJLAJZVEKVEMC-CUAHXBFKSA-L
• XLogP: -2.84
• TPSA: 181.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.78
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate (CID 11556831) is disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate.

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

The canonical SMILES for disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C(C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OCOP(=O)([O-])[O-].[Na+].[Na+].

What is the InChIKey of disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate?

The InChIKey is STJLAJZVEKVEMC-CUAHXBFKSA-L. The full InChI is InChI=1S/C38H51N4O9P.2Na/c1-26(2)35(42-20-12-19-39-38(42)45)37(44)40-31(21-29-15-7-5-8-16-29)23-33(50-25-51-52(46,47)48)32(22-30-17-9-6-10-18-30)41-34(43)24-49-36-27(3)13-11-14-28(36)4;;/h5-11,13-18,26,31-33,35H,12,19-25H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)(H2,46,47,48);;/q;2*+1/p-2/t31-,32-,33?,35-;;/m0../s1.

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

disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate has a molecular weight of 782.78 g/mol, XLogP of -2.84, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate is sourced from PubChem (CID 11556831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).