[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate

C48H88N2O5 — CID 134350287

IUPAC[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CN(C(=O)CCCCCN)C[C@H]1COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H88N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-47(52)54-42-44-40-50(46(51)36-32-31-35-39-49)41-45(44)43-55-48(53)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44-45H,3-16,21-43,49H2,1-2H3/b19-17-,20-18-/t44-,45-/m0/s1
InChIKeyCYEFAVDGLMLRQW-OQJHDYOOSA-N
MW773.24 g/mol
LogP12.74
Rot. Bonds39

About [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate

[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate (PubChem CID 134350287) has the molecular formula C48H88N2O5 and a molecular weight of 773.24 g/mol. Its IUPAC name is [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
PubChem CID134350287
Molecular FormulaC48H88N2O5
Molecular Weight773.24 g/mol
Exact Mass772.67
IUPAC Name[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CN(C(=O)CCCCCN)C[C@H]1COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H88N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-47(52)54-42-44-40-50(46(51)36-32-31-35-39-49)41-45(44)43-55-48(53)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44-45H,3-16,21-43,49H2,1-2H3/b19-17-,20-18-/t44-,45-/m0/s1
InChIKeyCYEFAVDGLMLRQW-OQJHDYOOSA-N
XLogP12.74
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.24
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
CID 89427391
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350290
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
2-aminoethyl hexadec-9-enoate
CID 57126191
2-aminoethyl (Z)-hexadec-9-enoate
CID 175168836
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
CID 175771564
CID 175771564
(2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one
CID 54674861
1,4-diaminobutyl (Z)-octadec-9-enoate
CID 87883857

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate (CID 134350287) is [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CN(C(=O)CCCCCN)C[C@H]1COC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is CYEFAVDGLMLRQW-OQJHDYOOSA-N. The full InChI is InChI=1S/C48H88N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-47(52)54-42-44-40-50(46(51)36-32-31-35-39-49)41-45(44)43-55-48(53)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44-45H,3-16,21-43,49H2,1-2H3/b19-17-,20-18-/t44-,45-/m0/s1.
What are the key properties of [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate?
[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 773.24 g/mol, XLogP of 12.74, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 134350287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).