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

C37H47N4Na2O8P — CID 89395835

IUPACdisodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@](C[C@H](C)NC(=O)[C@H](C(C)C)N1CCCNC1=O)(OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C37H49N4O8P.2Na/c1-25(2)33(41-21-13-20-38-36(41)44)35(43)39-28(5)23-37(49-50(45,46)47,30-18-10-7-11-19-30)31(22-29-16-8-6-9-17-29)40-32(42)24-48-34-26(3)14-12-15-27(34)4;;/h6-12,14-19,25,28,31,33H,13,20-24H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)(H2,45,46,47);;/q;2*+1/p-2/t28-,31-,33-,37-;;/m0../s1
InChIKeyLMQNBRQCYIPVBQ-SPWZUXNFSA-L
MW752.76 g/mol
LogP-2.51
Rot. Bonds16

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

disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate (PubChem CID 89395835) has the molecular formula C37H47N4Na2O8P and a molecular weight of 752.76 g/mol. Its IUPAC name is disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate
PubChem CID89395835
Molecular FormulaC37H47N4Na2O8P
Molecular Weight752.76 g/mol
Exact Mass752.29
IUPAC Namedisodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@](C[C@H](C)NC(=O)[C@H](C(C)C)N1CCCNC1=O)(OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C37H49N4O8P.2Na/c1-25(2)33(41-21-13-20-38-36(41)44)35(43)39-28(5)23-37(49-50(45,46)47,30-18-10-7-11-19-30)31(22-29-16-8-6-9-17-29)40-32(42)24-48-34-26(3)14-12-15-27(34)4;;/h6-12,14-19,25,28,31,33H,13,20-24H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)(H2,45,46,47);;/q;2*+1/p-2/t28-,31-,33-,37-;;/m0../s1
InChIKeyLMQNBRQCYIPVBQ-SPWZUXNFSA-L
XLogP-2.51
TPSA172.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.76
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate?
The IUPAC name of disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate (CID 89395835) is disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate.
What is the SMILES notation for disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate?
The canonical SMILES for disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@](C[C@H](C)NC(=O)[C@H](C(C)C)N1CCCNC1=O)(OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate?
The InChIKey is LMQNBRQCYIPVBQ-SPWZUXNFSA-L. The full InChI is InChI=1S/C37H49N4O8P.2Na/c1-25(2)33(41-21-13-20-38-36(41)44)35(43)39-28(5)23-37(49-50(45,46)47,30-18-10-7-11-19-30)31(22-29-16-8-6-9-17-29)40-32(42)24-48-34-26(3)14-12-15-27(34)4;;/h6-12,14-19,25,28,31,33H,13,20-24H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)(H2,45,46,47);;/q;2*+1/p-2/t28-,31-,33-,37-;;/m0../s1.
What are the key properties of disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate?
disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate has a molecular weight of 752.76 g/mol, XLogP of -2.51, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,3-diphenylhexan-3-yl] phosphate is sourced from PubChem (CID 89395835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).