(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide

C35H57N3O5S2 — CID 90215424

IUPAC(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]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)COC
InChIInChI=1S/C35H57N3O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(39)36-26-28-44-45-29-27-37-32(40)24-25-38-34(42)33(41)35(2,3)30-43-4/h6-7,9-10,12-13,15-16,18-19,21-22,33,41H,5,8,11,14,17,20,23-30H2,1-4H3,(H,36,39)(H,37,40)(H,38,42)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t33-/m0/s1
InChIKeyVYYGEYLZQLDAOO-STVKZLKSSA-N
MW663.99 g/mol
LogP6.23
Rot. Bonds27

About (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]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-4-methoxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide (PubChem CID 90215424) has the molecular formula C35H57N3O5S2 and a molecular weight of 663.99 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]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-4-methoxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
PubChem CID90215424
Molecular FormulaC35H57N3O5S2
Molecular Weight663.99 g/mol
Exact Mass663.37
IUPAC Name(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]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)COC
InChIInChI=1S/C35H57N3O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(39)36-26-28-44-45-29-27-37-32(40)24-25-38-34(42)33(41)35(2,3)30-43-4/h6-7,9-10,12-13,15-16,18-19,21-22,33,41H,5,8,11,14,17,20,23-30H2,1-4H3,(H,36,39)(H,37,40)(H,38,42)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t33-/m0/s1
InChIKeyVYYGEYLZQLDAOO-STVKZLKSSA-N
XLogP6.23
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.99
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-4-methoxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]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-4-methoxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide (CID 90215424) is (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]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-4-methoxy-3,3-dimethylbutanoyl]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-4-methoxy-3,3-dimethylbutanoyl]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)COC.
What is the InChIKey of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide?
The InChIKey is VYYGEYLZQLDAOO-STVKZLKSSA-N. The full InChI is InChI=1S/C35H57N3O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(39)36-26-28-44-45-29-27-37-32(40)24-25-38-34(42)33(41)35(2,3)30-43-4/h6-7,9-10,12-13,15-16,18-19,21-22,33,41H,5,8,11,14,17,20,23-30H2,1-4H3,(H,36,39)(H,37,40)(H,38,42)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t33-/m0/s1.
What are the key properties of (3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]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-4-methoxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide has a molecular weight of 663.99 g/mol, XLogP of 6.23, 27 rotatable bonds, 4 hydrogen bond donors, and 7 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-4-methoxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide is sourced from PubChem (CID 90215424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).