[(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate

C57H98N4O22P2 — CID 89316077

IUPAC[(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)O[C@H](C)CCOCC(COP(=O)(O)OCCNC(=O)CC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](C)OC(=O)CCC/C=C\C)NC(=O)C[C@@H](C)OC(=O)CCC/C=C\C)NC(=O)C[C@@H](C)OC(=O)CCC/C=C\C
InChIInChI=1S/C57H98N4O22P2/c1-9-13-17-21-25-54(66)80-44(5)29-33-74-40-48(60-52(64)37-46(7)82-56(68)27-23-19-15-11-3)42-78-84(70,71)76-35-31-58-50(62)39-51(63)59-32-36-77-85(72,73)79-43-49(41-75-34-30-45(6)81-55(67)26-22-18-14-10-2)61-53(65)38-47(8)83-57(69)28-24-20-16-12-4/h9-16,44-49H,17-43H2,1-8H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)(H,70,71)(H,72,73)/b13-9-,14-10-,15-11-,16-12-/t44-,45-,46-,47-,48?,49?/m1/s1
InChIKeyKOEROUXSMIVMHK-OSRPNXBASA-N
MW1253.36 g/mol
LogP7.15
Rot. Bonds52

About [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate

[(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate (PubChem CID 89316077) has the molecular formula C57H98N4O22P2 and a molecular weight of 1253.36 g/mol. Its IUPAC name is [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate.

Molecular Properties

Compound Name[(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate
PubChem CID89316077
Molecular FormulaC57H98N4O22P2
Molecular Weight1253.36 g/mol
Exact Mass1252.61
IUPAC Name[(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)O[C@H](C)CCOCC(COP(=O)(O)OCCNC(=O)CC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](C)OC(=O)CCC/C=C\C)NC(=O)C[C@@H](C)OC(=O)CCC/C=C\C)NC(=O)C[C@@H](C)OC(=O)CCC/C=C\C
InChIInChI=1S/C57H98N4O22P2/c1-9-13-17-21-25-54(66)80-44(5)29-33-74-40-48(60-52(64)37-46(7)82-56(68)27-23-19-15-11-3)42-78-84(70,71)76-35-31-58-50(62)39-51(63)59-32-36-77-85(72,73)79-43-49(41-75-34-30-45(6)81-55(67)26-22-18-14-10-2)61-53(65)38-47(8)83-57(69)28-24-20-16-12-4/h9-16,44-49H,17-43H2,1-8H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)(H,70,71)(H,72,73)/b13-9-,14-10-,15-11-,16-12-/t44-,45-,46-,47-,48?,49?/m1/s1
InChIKeyKOEROUXSMIVMHK-OSRPNXBASA-N
XLogP7.15
TPSA351.58 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds52
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.36
LogP ≤ 57.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate with MolForge

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Related Compounds

[(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate
CID 89316067
1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate
CID 72609628
[(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
[(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 123550155
[(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 91252435
[(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
[(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-[3-[2-[[(2R,3S)-4-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 91565550
[(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
[(3R)-1-[(2R)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 11528310
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-[(2R)-3-[2-[[2-[2-[[(2R)-3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 90806500

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate?
The IUPAC name of [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate (CID 89316077) is [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate.
What is the SMILES notation for [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate?
The canonical SMILES for [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate is C/C=C\CCCC(=O)O[C@H](C)CCOCC(COP(=O)(O)OCCNC(=O)CC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](C)OC(=O)CCC/C=C\C)NC(=O)C[C@@H](C)OC(=O)CCC/C=C\C)NC(=O)C[C@@H](C)OC(=O)CCC/C=C\C.
What is the InChIKey of [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate?
The InChIKey is KOEROUXSMIVMHK-OSRPNXBASA-N. The full InChI is InChI=1S/C57H98N4O22P2/c1-9-13-17-21-25-54(66)80-44(5)29-33-74-40-48(60-52(64)37-46(7)82-56(68)27-23-19-15-11-3)42-78-84(70,71)76-35-31-58-50(62)39-51(63)59-32-36-77-85(72,73)79-43-49(41-75-34-30-45(6)81-55(67)26-22-18-14-10-2)61-53(65)38-47(8)83-57(69)28-24-20-16-12-4/h9-16,44-49H,17-43H2,1-8H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)(H,70,71)(H,72,73)/b13-9-,14-10-,15-11-,16-12-/t44-,45-,46-,47-,48?,49?/m1/s1.
What are the key properties of [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate?
[(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate has a molecular weight of 1253.36 g/mol, XLogP of 7.15, 52 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate is sourced from PubChem (CID 89316077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).