disodium;1-[(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]oxyethyl phosphate

C39H51N4Na2O9P — CID 42637933

IUPACdisodium;1-[(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]oxyethyl phosphate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(C)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C39H53N4O9P.2Na/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*+1/p-2/t29?,32-,33-,34-,36-;;/m0../s1
InChIKeyYZUBTPJUTPVELW-ZMKUMWCGSA-L
MW796.81 g/mol
LogP-2.45
Rot. Bonds19

About disodium;1-[(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]oxyethyl phosphate

disodium;1-[(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]oxyethyl phosphate (PubChem CID 42637933) has the molecular formula C39H51N4Na2O9P and a molecular weight of 796.81 g/mol. Its IUPAC name is disodium;1-[(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]oxyethyl phosphate.

Molecular Properties

Compound Namedisodium;1-[(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]oxyethyl phosphate
PubChem CID42637933
Molecular FormulaC39H51N4Na2O9P
Molecular Weight796.81 g/mol
Exact Mass796.32
IUPAC Namedisodium;1-[(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]oxyethyl phosphate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(C)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C39H53N4O9P.2Na/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*+1/p-2/t29?,32-,33-,34-,36-;;/m0../s1
InChIKeyYZUBTPJUTPVELW-ZMKUMWCGSA-L
XLogP-2.45
TPSA181.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.81
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze disodium;1-[(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]oxyethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;1-[(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]oxyethyl phosphate?
The IUPAC name of disodium;1-[(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]oxyethyl phosphate (CID 42637933) is disodium;1-[(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]oxyethyl phosphate.
What is the SMILES notation for disodium;1-[(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]oxyethyl phosphate?
The canonical SMILES for disodium;1-[(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]oxyethyl 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)OC(C)OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-[(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]oxyethyl phosphate?
The InChIKey is YZUBTPJUTPVELW-ZMKUMWCGSA-L. The full InChI is InChI=1S/C39H53N4O9P.2Na/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*+1/p-2/t29?,32-,33-,34-,36-;;/m0../s1.
What are the key properties of disodium;1-[(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]oxyethyl phosphate?
disodium;1-[(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]oxyethyl phosphate has a molecular weight of 796.81 g/mol, XLogP of -2.45, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[(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]oxyethyl phosphate is sourced from PubChem (CID 42637933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).