[(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate

C50H89N3O4 — CID 145219700

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C1CC(NC(=O)CNC[C@H](C)CCCC)CN1C(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C50H89N3O4/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-57-50(56)47-41-46(52-48(54)43-51-42-45(4)38-10-7-3)44-53(47)49(55)39-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h15-18,21-24,45-47,51H,5-14,19-20,25-44H2,1-4H3,(H,52,54)/b17-15-,18-16-,23-21-,24-22-/t45-,46?,47?/m1/s1
InChIKeyAZJHKYKZLQUGIG-QONPEQLBSA-N
MW796.28 g/mol
LogP12.66
Rot. Bonds38

About [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate

[(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate (PubChem CID 145219700) has the molecular formula C50H89N3O4 and a molecular weight of 796.28 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
PubChem CID145219700
Molecular FormulaC50H89N3O4
Molecular Weight796.28 g/mol
Exact Mass795.69
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C1CC(NC(=O)CNC[C@H](C)CCCC)CN1C(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C50H89N3O4/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-57-50(56)47-41-46(52-48(54)43-51-42-45(4)38-10-7-3)44-53(47)49(55)39-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h15-18,21-24,45-47,51H,5-14,19-20,25-44H2,1-4H3,(H,52,54)/b17-15-,18-16-,23-21-,24-22-/t45-,46?,47?/m1/s1
InChIKeyAZJHKYKZLQUGIG-QONPEQLBSA-N
XLogP12.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.28
LogP ≤ 512.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
CID 155015622
4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
CID 74374431
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544
[(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 145219718
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
CID 174214935
tetradecyl octadeca-9,12-dienoate
CID 54019508
tricosyl octadeca-9,12-dienoate
CID 162927514
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate (CID 145219700) is [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C1CC(NC(=O)CNC[C@H](C)CCCC)CN1C(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate?
The InChIKey is AZJHKYKZLQUGIG-QONPEQLBSA-N. The full InChI is InChI=1S/C50H89N3O4/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-57-50(56)47-41-46(52-48(54)43-51-42-45(4)38-10-7-3)44-53(47)49(55)39-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h15-18,21-24,45-47,51H,5-14,19-20,25-44H2,1-4H3,(H,52,54)/b17-15-,18-16-,23-21-,24-22-/t45-,46?,47?/m1/s1.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate?
[(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate has a molecular weight of 796.28 g/mol, XLogP of 12.66, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 145219700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).