propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate

C32H54N2O8P2 — CID 155575668

IUPACpropan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate
SMILESCCCCCc1cc(OP(C)(=O)N[C@@H](C)C(=O)OC(C)C)c(C2C=C(C)CCC2)c(OP(C)(=O)N[C@@H](C)C(=O)OC(C)C)c1
InChIInChI=1S/C32H54N2O8P2/c1-11-12-13-16-26-19-28(41-43(9,37)33-24(7)31(35)39-21(2)3)30(27-17-14-15-23(6)18-27)29(20-26)42-44(10,38)34-25(8)32(36)40-22(4)5/h18-22,24-25,27H,11-17H2,1-10H3,(H,33,37)(H,34,38)/t24-,25-,27?,43?,44?/m0/s1
InChIKeyBJPMOKCJPYDCTH-DUWIDNLVSA-N
MW656.74 g/mol
LogP7.90
Rot. Bonds17

About propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate (PubChem CID 155575668) has the molecular formula C32H54N2O8P2 and a molecular weight of 656.74 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate
PubChem CID155575668
Molecular FormulaC32H54N2O8P2
Molecular Weight656.74 g/mol
Exact Mass656.34
IUPAC Namepropan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate
SMILESCCCCCc1cc(OP(C)(=O)N[C@@H](C)C(=O)OC(C)C)c(C2C=C(C)CCC2)c(OP(C)(=O)N[C@@H](C)C(=O)OC(C)C)c1
InChIInChI=1S/C32H54N2O8P2/c1-11-12-13-16-26-19-28(41-43(9,37)33-24(7)31(35)39-21(2)3)30(27-17-14-15-23(6)18-27)29(20-26)42-44(10,38)34-25(8)32(36)40-22(4)5/h18-22,24-25,27H,11-17H2,1-10H3,(H,33,37)(H,34,38)/t24-,25-,27?,43?,44?/m0/s1
InChIKeyBJPMOKCJPYDCTH-DUWIDNLVSA-N
XLogP7.90
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate
CID 167686886
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
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
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
CID 155575775
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
CID 170609114
methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate
CID 155575573
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate (CID 155575668) is propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate is CCCCCc1cc(OP(C)(=O)N[C@@H](C)C(=O)OC(C)C)c(C2C=C(C)CCC2)c(OP(C)(=O)N[C@@H](C)C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate?
The InChIKey is BJPMOKCJPYDCTH-DUWIDNLVSA-N. The full InChI is InChI=1S/C32H54N2O8P2/c1-11-12-13-16-26-19-28(41-43(9,37)33-24(7)31(35)39-21(2)3)30(27-17-14-15-23(6)18-27)29(20-26)42-44(10,38)34-25(8)32(36)40-22(4)5/h18-22,24-25,27H,11-17H2,1-10H3,(H,33,37)(H,34,38)/t24-,25-,27?,43?,44?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate has a molecular weight of 656.74 g/mol, XLogP of 7.90, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 155575668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).