2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate

C78H146N4O20P2-2 — CID 59968034

IUPAC2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate
SMILESCCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CC(=O)NC(COCCC(O)CCCCCCC)COP(=O)([O-])OCCNC(=O)CCC(=O)NCCOP(=O)([O-])OCC(COCCC(O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC
InChIInChI=1S/C78H148N4O20P2/c1-7-13-19-25-27-29-31-37-43-49-77(89)101-71(47-41-35-23-17-11-5)61-75(87)81-67(63-95-57-53-69(83)45-39-33-21-15-9-3)65-99-103(91,92)97-59-55-79-73(85)51-52-74(86)80-56-60-98-104(93,94)100-66-68(64-96-58-54-70(84)46-40-34-22-16-10-4)82-76(88)62-72(48-42-36-24-18-12-6)102-78(90)50-44-38-32-30-28-26-20-14-8-2/h29-32,67-72,83-84H,7-28,33-66H2,1-6H3,(H,79,85)(H,80,86)(H,81,87)(H,82,88)(H,91,92)(H,93,94)/p-2/b31-29-,32-30-/t67?,68?,69?,70?,71-,72-/m1/s1
InChIKeyPBYUMRVRAKKZQP-RLFLACANSA-L
MW1521.98 g/mol
LogP14.95
Rot. Bonds77

About 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate

2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate (PubChem CID 59968034) has the molecular formula C78H146N4O20P2-2 and a molecular weight of 1521.98 g/mol. Its IUPAC name is 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate.

Molecular Properties

Compound Name2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate
PubChem CID59968034
Molecular FormulaC78H146N4O20P2-2
Molecular Weight1521.98 g/mol
Exact Mass1521.00
IUPAC Name2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate
SMILESCCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CC(=O)NC(COCCC(O)CCCCCCC)COP(=O)([O-])OCCNC(=O)CCC(=O)NCCOP(=O)([O-])OCC(COCCC(O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC
InChIInChI=1S/C78H148N4O20P2/c1-7-13-19-25-27-29-31-37-43-49-77(89)101-71(47-41-35-23-17-11-5)61-75(87)81-67(63-95-57-53-69(83)45-39-33-21-15-9-3)65-99-103(91,92)97-59-55-79-73(85)51-52-74(86)80-56-60-98-104(93,94)100-66-68(64-96-58-54-70(84)46-40-34-22-16-10-4)82-76(88)62-72(48-42-36-24-18-12-6)102-78(90)50-44-38-32-30-28-26-20-14-8-2/h29-32,67-72,83-84H,7-28,33-66H2,1-6H3,(H,79,85)(H,80,86)(H,81,87)(H,82,88)(H,91,92)(H,93,94)/p-2/b31-29-,32-30-/t67?,68?,69?,70?,71-,72-/m1/s1
InChIKeyPBYUMRVRAKKZQP-RLFLACANSA-L
XLogP14.95
TPSA345.10 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds77
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.98
LogP ≤ 514.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate with MolForge

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Related Compounds

2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate
CID 59968073
[(3R)-1-[[1-[2-[[(2S,3S)-4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
CID 89373776
[(3R)-1-[[1-[2-[2-[[2-[3-[(E)-dodec-5-enoyl]oxytetradecanoylamino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] (E)-dodec-5-enoate
CID 173472136
disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(tetradecanoylamino)propyl] phosphate
CID 140635407
disodium;2-[[10-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-10-oxodecanoyl]amino]ethyl [3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 158960928
disodium;2-[[8-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethyl [3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 159575637
[(3R)-1-[[1-[(3R)-3-hydroxydecoxy]-3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl]amino]-1-oxodecan-3-yl] (Z)-dodec-5-enoate
CID 58455564
disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 140635423
[(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
CID 89373771
disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 58455561
[(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate
CID 59967990
[(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate
CID 91170585

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate?
The IUPAC name of 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate (CID 59968034) is 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate.
What is the SMILES notation for 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate?
The canonical SMILES for 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate is CCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CC(=O)NC(COCCC(O)CCCCCCC)COP(=O)([O-])OCCNC(=O)CCC(=O)NCCOP(=O)([O-])OCC(COCCC(O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC.
What is the InChIKey of 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate?
The InChIKey is PBYUMRVRAKKZQP-RLFLACANSA-L. The full InChI is InChI=1S/C78H148N4O20P2/c1-7-13-19-25-27-29-31-37-43-49-77(89)101-71(47-41-35-23-17-11-5)61-75(87)81-67(63-95-57-53-69(83)45-39-33-21-15-9-3)65-99-103(91,92)97-59-55-79-73(85)51-52-74(86)80-56-60-98-104(93,94)100-66-68(64-96-58-54-70(84)46-40-34-22-16-10-4)82-76(88)62-72(48-42-36-24-18-12-6)102-78(90)50-44-38-32-30-28-26-20-14-8-2/h29-32,67-72,83-84H,7-28,33-66H2,1-6H3,(H,79,85)(H,80,86)(H,81,87)(H,82,88)(H,91,92)(H,93,94)/p-2/b31-29-,32-30-/t67?,68?,69?,70?,71-,72-/m1/s1.
What are the key properties of 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate?
2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate has a molecular weight of 1521.98 g/mol, XLogP of 14.95, 77 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate is sourced from PubChem (CID 59968034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).