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

C35H58N2O8P2 — CID 164848710

About 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

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 (PubChem CID 164848710) has the molecular formula C35H58N2O8P2 and a molecular weight of 696.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164848710
• Molecular Formula: C35H58N2O8P2
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.37
• IUPAC Name: 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
• SMILES: C=C(C)C1CCC(C)=CC1c1c(OP(=O)(CCC)N[C@@H](C)C(=O)OC)cc(CCCCC)cc1OP(=O)(CCC)N[C@H](C)C(=O)OC
• InChI: InChI=1S/C35H58N2O8P2/c1-11-14-15-16-28-22-31(44-46(40,19-12-2)36-26(7)34(38)42-9)33(30-21-25(6)17-18-29(30)24(4)5)32(23-28)45-47(41,20-13-3)37-27(8)35(39)43-10/h21-23,26-27,29-30H,4,11-20H2,1-3,5-10H3,(H,36,40)(H,37,41)/t26-,27+,29?,30?,46?,47?
• InChIKey: PPJVLEMZGRTXRZ-DNMSPEGYSA-N
• XLogP: 8.70
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(C)C1CCC(C)=CC1c1c(OP(=O)(CCC)N[C@@H](C)C(=O)OC)cc(CCCCC)cc1OP(=O)(CCC)N[C@H](C)C(=O)OC.

What is the InChIKey of 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?

The InChIKey is PPJVLEMZGRTXRZ-DNMSPEGYSA-N. The full InChI is InChI=1S/C35H58N2O8P2/c1-11-14-15-16-28-22-31(44-46(40,19-12-2)36-26(7)34(38)42-9)33(30-21-25(6)17-18-29(30)24(4)5)32(23-28)45-47(41,20-13-3)37-27(8)35(39)43-10/h21-23,26-27,29-30H,4,11-20H2,1-3,5-10H3,(H,36,40)(H,37,41)/t26-,27+,29?,30?,46?,47?.

What are the key properties of 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?

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 has a molecular weight of 696.80 g/mol, XLogP of 8.70, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164848710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).