[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid

C36H38N3O7P — CID 90429188

IUPAC[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
SMILESCOC[C@H](Cn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc1=O)OCP(=O)(O)OCc1ccccc1
InChIInChI=1S/C36H38N3O7P/c1-43-26-33(45-27-47(41,42)46-25-28-12-6-3-7-13-28)24-39-23-22-34(37-35(39)40)38-36(29-14-8-4-9-15-29,30-16-10-5-11-17-30)31-18-20-32(44-2)21-19-31/h3-23,33H,24-27H2,1-2H3,(H,41,42)(H,37,38,40)/t33-/m0/s1
InChIKeyOLLMDEPOFLYYIK-XIFFEERXSA-N
MW655.69 g/mol
LogP6.05
Rot. Bonds16

About [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid

[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid (PubChem CID 90429188) has the molecular formula C36H38N3O7P and a molecular weight of 655.69 g/mol. Its IUPAC name is [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
PubChem CID90429188
Molecular FormulaC36H38N3O7P
Molecular Weight655.69 g/mol
Exact Mass655.24
IUPAC Name[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
SMILESCOC[C@H](Cn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc1=O)OCP(=O)(O)OCc1ccccc1
InChIInChI=1S/C36H38N3O7P/c1-43-26-33(45-27-47(41,42)46-25-28-12-6-3-7-13-28)24-39-23-22-34(37-35(39)40)38-36(29-14-8-4-9-15-29,30-16-10-5-11-17-30)31-18-20-32(44-2)21-19-31/h3-23,33H,24-27H2,1-2H3,(H,41,42)(H,37,38,40)/t33-/m0/s1
InChIKeyOLLMDEPOFLYYIK-XIFFEERXSA-N
XLogP6.05
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid 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 [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
The IUPAC name of [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid (CID 90429188) is [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid.
What is the SMILES notation for [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
The canonical SMILES for [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid is COC[C@H](Cn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc1=O)OCP(=O)(O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
The InChIKey is OLLMDEPOFLYYIK-XIFFEERXSA-N. The full InChI is InChI=1S/C36H38N3O7P/c1-43-26-33(45-27-47(41,42)46-25-28-12-6-3-7-13-28)24-39-23-22-34(37-35(39)40)38-36(29-14-8-4-9-15-29,30-16-10-5-11-17-30)31-18-20-32(44-2)21-19-31/h3-23,33H,24-27H2,1-2H3,(H,41,42)(H,37,38,40)/t33-/m0/s1.
What are the key properties of [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?
[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid has a molecular weight of 655.69 g/mol, XLogP of 6.05, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid is sourced from PubChem (CID 90429188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).