(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid

C41H66N2O6 — CID 11227734

IUPAC(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C41H66N2O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-33-40(46)49-36(2)31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-39(45)43-37(41(47)48)34-35-38(42)44/h4-5,7-8,10-13,19,22,28,31,36-37H,3,6,9,14-18,20-21,23-27,29-30,32-35H2,1-2H3,(H2,42,44)(H,43,45)(H,47,48)/b5-4-,8-7-,11-10-,13-12-,22-19-,31-28-/t36?,37-/m0/s1
InChIKeyZHNFFYUQIRVSBL-SUGHHNTCSA-N
MW682.99 g/mol
LogP9.52
Rot. Bonds32

About (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid (PubChem CID 11227734) has the molecular formula C41H66N2O6 and a molecular weight of 682.99 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
PubChem CID11227734
Molecular FormulaC41H66N2O6
Molecular Weight682.99 g/mol
Exact Mass682.49
IUPAC Name(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C41H66N2O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-33-40(46)49-36(2)31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-39(45)43-37(41(47)48)34-35-38(42)44/h4-5,7-8,10-13,19,22,28,31,36-37H,3,6,9,14-18,20-21,23-27,29-30,32-35H2,1-2H3,(H2,42,44)(H,43,45)(H,47,48)/b5-4-,8-7-,11-10-,13-12-,22-19-,31-28-/t36?,37-/m0/s1
InChIKeyZHNFFYUQIRVSBL-SUGHHNTCSA-N
XLogP9.52
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.99
LogP ≤ 59.52
H-Bond Donors ≤ 53
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 (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 11445351
(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 11411342
(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 20832333
(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 11388362
(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 100937252
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid
CID 164500819
(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid
CID 171116617
(2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 101221944

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid (CID 11227734) is (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZHNFFYUQIRVSBL-SUGHHNTCSA-N. The full InChI is InChI=1S/C41H66N2O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-33-40(46)49-36(2)31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-39(45)43-37(41(47)48)34-35-38(42)44/h4-5,7-8,10-13,19,22,28,31,36-37H,3,6,9,14-18,20-21,23-27,29-30,32-35H2,1-2H3,(H2,42,44)(H,43,45)(H,47,48)/b5-4-,8-7-,11-10-,13-12-,22-19-,31-28-/t36?,37-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid has a molecular weight of 682.99 g/mol, XLogP of 9.52, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11227734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).