[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate

C85H148N4O20P2 — CID 162063538

About [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate (PubChem CID 162063538) has the molecular formula C85H148N4O20P2 and a molecular weight of 1608.07 g/mol. Its IUPAC name is [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate
• PubChem CID: 162063538
• Molecular Formula: C85H148N4O20P2
• Molecular Weight: 1608.07 g/mol
• Exact Mass: 1607.02
• IUPAC Name: [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate
• SMILES: C=CCOP(=O)(OCCN)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C.C=CCOP(=O)(OCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C50H79N2O11P.C35H69N2O9P/c1-7-10-12-14-15-16-17-19-21-31-47(53)62-41(26-20-18-13-11-8-2)32-35-57-37-40(52-49(55)63-50(4,5)6)38-61-64(56,59-34-9-3)60-36-33-51-48(54)58-39-46-44-29-24-22-27-42(44)43-28-23-25-30-45(43)46;1-7-10-12-14-15-16-17-19-21-23-33(38)45-32(22-20-18-13-11-8-2)24-27-41-29-31(37-34(39)46-35(4,5)6)30-44-47(40,42-26-9-3)43-28-25-36/h9,22-25,27-30,40-41,46H,3,7-8,10-21,26,31-39H2,1-2,4-6H3,(H,51,54)(H,52,55);9,31-32H,3,7-8,10-30,36H2,1-2,4-6H3,(H,37,39)/t40-,41-,64?;31-,32-,47?/m11/s1
• InChIKey: ZADQZBIKRFVNHF-OFZUWNEISA-N
• XLogP: 21.14
• TPSA: 301.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 67
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.07
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate (CID 162063538) is [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate is C=CCOP(=O)(OCCN)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C.C=CCOP(=O)(OCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)OC(C)(C)C.

What is the InChIKey of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate?

The InChIKey is ZADQZBIKRFVNHF-OFZUWNEISA-N. The full InChI is InChI=1S/C50H79N2O11P.C35H69N2O9P/c1-7-10-12-14-15-16-17-19-21-31-47(53)62-41(26-20-18-13-11-8-2)32-35-57-37-40(52-49(55)63-50(4,5)6)38-61-64(56,59-34-9-3)60-36-33-51-48(54)58-39-46-44-29-24-22-27-42(44)43-28-23-25-30-45(43)46;1-7-10-12-14-15-16-17-19-21-23-33(38)45-32(22-20-18-13-11-8-2)24-27-41-29-31(37-34(39)46-35(4,5)6)30-44-47(40,42-26-9-3)43-28-25-36/h9,22-25,27-30,40-41,46H,3,7-8,10-21,26,31-39H2,1-2,4-6H3,(H,51,54)(H,52,55);9,31-32H,3,7-8,10-30,36H2,1-2,4-6H3,(H,37,39)/t40-,41-,64?;31-,32-,47?/m11/s1.

What are the key properties of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate?

[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate has a molecular weight of 1608.07 g/mol, XLogP of 21.14, 67 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 162063538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).