(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide

C35H57N3O4S2 — CID 90316958

IUPAC(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CC
InChIInChI=1S/C35H57N3O4S2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)36-27-29-43-44-30-28-37-32(40)25-26-38-34(42)33(41)35(3,4)6-2/h7-8,10-11,13-14,16-17,19-20,22-23,33,41H,5-6,9,12,15,18,21,24-30H2,1-4H3,(H,36,39)(H,37,40)(H,38,42)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-/t33-/m0/s1
InChIKeyBIGTXVGMIMJTRG-LNOSLZOPSA-N
MW647.99 g/mol
LogP6.99
Rot. Bonds26

About (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide

(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide (PubChem CID 90316958) has the molecular formula C35H57N3O4S2 and a molecular weight of 647.99 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide.

Molecular Properties

Compound Name(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
PubChem CID90316958
Molecular FormulaC35H57N3O4S2
Molecular Weight647.99 g/mol
Exact Mass647.38
IUPAC Name(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CC
InChIInChI=1S/C35H57N3O4S2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)36-27-29-43-44-30-28-37-32(40)25-26-38-34(42)33(41)35(3,4)6-2/h7-8,10-11,13-14,16-17,19-20,22-23,33,41H,5-6,9,12,15,18,21,24-30H2,1-4H3,(H,36,39)(H,37,40)(H,38,42)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-/t33-/m0/s1
InChIKeyBIGTXVGMIMJTRG-LNOSLZOPSA-N
XLogP6.99
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.99
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide?
The IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide (CID 90316958) is (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide.
What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide?
The canonical SMILES for (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CC.
What is the InChIKey of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide?
The InChIKey is BIGTXVGMIMJTRG-LNOSLZOPSA-N. The full InChI is InChI=1S/C35H57N3O4S2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)36-27-29-43-44-30-28-37-32(40)25-26-38-34(42)33(41)35(3,4)6-2/h7-8,10-11,13-14,16-17,19-20,22-23,33,41H,5-6,9,12,15,18,21,24-30H2,1-4H3,(H,36,39)(H,37,40)(H,38,42)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-/t33-/m0/s1.
What are the key properties of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide?
(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide has a molecular weight of 647.99 g/mol, XLogP of 6.99, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide is sourced from PubChem (CID 90316958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).