calcium;disodium;bis([(2S,3S,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)

C76H98CaN8Na2O18P2 — CID 140556636

About calcium;disodium;bis([(2S,3S,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)

calcium;disodium;bis([(2S,3S,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 140556636) has the molecular formula C76H98CaN8Na2O18P2 and a molecular weight of 1559.66 g/mol. Its IUPAC name is calcium;disodium;bis([(2S,3S,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: calcium;disodium;bis([(2S,3S,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: 140556636
• Molecular Formula: C76H98CaN8Na2O18P2
• Molecular Weight: 1559.66 g/mol
• Exact Mass: 1558.59
• IUPAC Name: calcium;disodium;bis([(2S,3S,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@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OCOP(=O)([O-])[O-].Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OCOP(=O)([O-])[O-].[Ca+2].[Na+].[Na+]
• InChI: InChI=1S/2C38H51N4O9P.Ca.2Na/c2*1-26(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;;;/h2*5-11,13-18,26,31-33,35H,12,19-25H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)(H2,46,47,48);;;/q;;+2;2*+1/p-4/t2*31-,32-,33-,35-;;;/m00.../s1
• InChIKey: SGVXCHRNCIOSGJ-JUWUHMPDSA-J
• XLogP: -0.06
• TPSA: 362.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.66
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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;disodium;bis([(2S,3S,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 calcium;disodium;bis([(2S,3S,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 140556636) is calcium;disodium;bis([(2S,3S,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 calcium;disodium;bis([(2S,3S,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 calcium;disodium;bis([(2S,3S,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@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OCOP(=O)([O-])[O-].Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OCOP(=O)([O-])[O-].[Ca+2].[Na+].[Na+].

What is the InChIKey of calcium;disodium;bis([(2S,3S,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 SGVXCHRNCIOSGJ-JUWUHMPDSA-J. The full InChI is InChI=1S/2C38H51N4O9P.Ca.2Na/c2*1-26(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;;;/h2*5-11,13-18,26,31-33,35H,12,19-25H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)(H2,46,47,48);;;/q;;+2;2*+1/p-4/t2*31-,32-,33-,35-;;;/m00.../s1.

What are the key properties of calcium;disodium;bis([(2S,3S,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)?

calcium;disodium;bis([(2S,3S,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 1559.66 g/mol, XLogP of -0.06, 38 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;disodium;bis([(2S,3S,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 140556636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).