methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate

C32H50N2O8P2 — CID 155575696

IUPACmethyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
SMILESCCCCCc1cc(OP(=O)(CCC)N[C@@H](C)C(=O)OC)c(-c2cccc(C)c2)c(OP(=O)(CCC)N[C@@H](C)C(=O)OC)c1
InChIInChI=1S/C32H50N2O8P2/c1-9-12-13-16-26-21-28(41-43(37,18-10-2)33-24(5)31(35)39-7)30(27-17-14-15-23(4)20-27)29(22-26)42-44(38,19-11-3)34-25(6)32(36)40-8/h14-15,17,20-22,24-25H,9-13,16,18-19H2,1-8H3,(H,33,37)(H,34,38)/t24-,25-,43?,44?/m0/s1
InChIKeyRINOQXUGFGYUGV-PWXLPKTKSA-N
MW652.71 g/mol
LogP7.66
Rot. Bonds19

About methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate

methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate (PubChem CID 155575696) has the molecular formula C32H50N2O8P2 and a molecular weight of 652.71 g/mol. Its IUPAC name is methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
PubChem CID155575696
Molecular FormulaC32H50N2O8P2
Molecular Weight652.71 g/mol
Exact Mass652.30
IUPAC Namemethyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
SMILESCCCCCc1cc(OP(=O)(CCC)N[C@@H](C)C(=O)OC)c(-c2cccc(C)c2)c(OP(=O)(CCC)N[C@@H](C)C(=O)OC)c1
InChIInChI=1S/C32H50N2O8P2/c1-9-12-13-16-26-21-28(41-43(37,18-10-2)33-24(5)31(35)39-7)30(27-17-14-15-23(4)20-27)29(22-26)42-44(38,19-11-3)34-25(6)32(36)40-8/h14-15,17,20-22,24-25H,9-13,16,18-19H2,1-8H3,(H,33,37)(H,34,38)/t24-,25-,43?,44?/m0/s1
InChIKeyRINOQXUGFGYUGV-PWXLPKTKSA-N
XLogP7.66
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575697
methyl (2R)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 164848710
1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene
CID 155461334
2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
CID 155575881
[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate
CID 155575547
methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
CID 10405425
ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
CID 155575838
methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane
CID 155575868
2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene
CID 174245324
[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate
CID 155461348
3-(2-methoxypropan-2-yloxy)-2-(3-methylphenyl)-5-pentylphenol
CID 155461207
1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 164848716

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate (CID 155575696) is methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate is CCCCCc1cc(OP(=O)(CCC)N[C@@H](C)C(=O)OC)c(-c2cccc(C)c2)c(OP(=O)(CCC)N[C@@H](C)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate?
The InChIKey is RINOQXUGFGYUGV-PWXLPKTKSA-N. The full InChI is InChI=1S/C32H50N2O8P2/c1-9-12-13-16-26-21-28(41-43(37,18-10-2)33-24(5)31(35)39-7)30(27-17-14-15-23(4)20-27)29(22-26)42-44(38,19-11-3)34-25(6)32(36)40-8/h14-15,17,20-22,24-25H,9-13,16,18-19H2,1-8H3,(H,33,37)(H,34,38)/t24-,25-,43?,44?/m0/s1.
What are the key properties of methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate?
methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate has a molecular weight of 652.71 g/mol, XLogP of 7.66, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate is sourced from PubChem (CID 155575696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).