calcium 1-[(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]oxyethyl phosphate

C39H51CaN4O9P — CID 11657863

About calcium 1-[(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]oxyethyl phosphate

calcium 1-[(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]oxyethyl phosphate (PubChem CID 11657863) has the molecular formula C39H51CaN4O9P and a molecular weight of 790.91 g/mol. Its IUPAC name is calcium 1-[(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]oxyethyl phosphate.

Molecular Properties

• Compound Name: calcium 1-[(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]oxyethyl phosphate
• PubChem CID: 11657863
• Molecular Formula: C39H51CaN4O9P
• Molecular Weight: 790.91 g/mol
• Exact Mass: 790.30
• IUPAC Name: calcium 1-[(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]oxyethyl phosphate
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C(C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(C)OP(=O)([O-])[O-].[Ca+2]
• InChI: InChI=1S/C39H53N4O9P.Ca/c1-26(2)36(43-21-13-20-40-39(43)46)38(45)41-32(22-30-16-8-6-9-17-30)24-34(51-29(5)52-53(47,48)49)33(23-31-18-10-7-11-19-31)42-35(44)25-50-37-27(3)14-12-15-28(37)4;/h6-12,14-19,26,29,32-34,36H,13,20-25H2,1-5H3,(H,40,46)(H,41,45)(H,42,44)(H2,47,48,49);/q;+2/p-2/t29?,32-,33-,34?,36-;/m0./s1
• InChIKey: LWUWMICXTVOMHH-HJLKUYIISA-L
• XLogP: 3.16
• 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	790.91
LogP ≤ 5	3.16
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 calcium 1-[(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]oxyethyl phosphate?

The IUPAC name of calcium 1-[(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]oxyethyl phosphate (CID 11657863) is calcium 1-[(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]oxyethyl phosphate.

What is the SMILES notation for calcium 1-[(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]oxyethyl phosphate?

The canonical SMILES for calcium 1-[(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]oxyethyl phosphate is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C(C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(C)OP(=O)([O-])[O-].[Ca+2].

What is the InChIKey of calcium 1-[(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]oxyethyl phosphate?

The InChIKey is LWUWMICXTVOMHH-HJLKUYIISA-L. The full InChI is InChI=1S/C39H53N4O9P.Ca/c1-26(2)36(43-21-13-20-40-39(43)46)38(45)41-32(22-30-16-8-6-9-17-30)24-34(51-29(5)52-53(47,48)49)33(23-31-18-10-7-11-19-31)42-35(44)25-50-37-27(3)14-12-15-28(37)4;/h6-12,14-19,26,29,32-34,36H,13,20-25H2,1-5H3,(H,40,46)(H,41,45)(H,42,44)(H2,47,48,49);/q;+2/p-2/t29?,32-,33-,34?,36-;/m0./s1.

What are the key properties of calcium 1-[(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]oxyethyl phosphate?

calcium 1-[(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]oxyethyl phosphate has a molecular weight of 790.91 g/mol, XLogP of 3.16, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for calcium 1-[(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]oxyethyl phosphate is sourced from PubChem (CID 11657863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).