[(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C62H112N4O12S2 — CID 143854636

IUPAC[(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC(=O)NCCSSCCNC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C62H112N4O12S2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-55(68)74-50-52(76-57(70)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)51-75-56(69)44-43-54(67)63-46-48-79-80-49-47-64-58(71)53(66-60(73)78-62(6,7)8)40-39-45-65-59(72)77-61(3,4)5/h23-26,52-53H,9-22,27-51H2,1-8H3,(H,63,67)(H,64,71)(H,65,72)(H,66,73)/b25-23-,26-24-/t52-,53?/m0/s1
InChIKeyFDHDTJWJVYKMOM-DGBDVMDXSA-N
MW1169.73 g/mol
LogP14.65
Rot. Bonds51

About [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 143854636) has the molecular formula C62H112N4O12S2 and a molecular weight of 1169.73 g/mol. Its IUPAC name is [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID143854636
Molecular FormulaC62H112N4O12S2
Molecular Weight1169.73 g/mol
Exact Mass1168.77
IUPAC Name[(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC(=O)NCCSSCCNC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C62H112N4O12S2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-55(68)74-50-52(76-57(70)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)51-75-56(69)44-43-54(67)63-46-48-79-80-49-47-64-58(71)53(66-60(73)78-62(6,7)8)40-39-45-65-59(72)77-61(3,4)5/h23-26,52-53H,9-22,27-51H2,1-8H3,(H,63,67)(H,64,71)(H,65,72)(H,66,73)/b25-23-,26-24-/t52-,53?/m0/s1
InChIKeyFDHDTJWJVYKMOM-DGBDVMDXSA-N
XLogP14.65
TPSA213.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds51
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.73
LogP ≤ 514.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134730856
[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate
CID 134735652
2,3-di(octadec-4-enoyloxy)propyl octadecanoate
CID 132993235
2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate
CID 134735326
2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134725635
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate
CID 132993245
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate
CID 138140205
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate
CID 165224258
[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropyl] tetracosanoate
CID 131756033
[3-[(Z)-heptadec-7-enoyl]oxy-2-nonadecanoyloxypropyl] icosanoate
CID 138265488
[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate
CID 131757450
[2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate
CID 164506833

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 143854636) is [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC(=O)NCCSSCCNC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is FDHDTJWJVYKMOM-DGBDVMDXSA-N. The full InChI is InChI=1S/C62H112N4O12S2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-55(68)74-50-52(76-57(70)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)51-75-56(69)44-43-54(67)63-46-48-79-80-49-47-64-58(71)53(66-60(73)78-62(6,7)8)40-39-45-65-59(72)77-61(3,4)5/h23-26,52-53H,9-22,27-51H2,1-8H3,(H,63,67)(H,64,71)(H,65,72)(H,66,73)/b25-23-,26-24-/t52-,53?/m0/s1.
What are the key properties of [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1169.73 g/mol, XLogP of 14.65, 51 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 143854636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).