[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite

C35H56IN3O5S2 — CID 90215412

IUPAC[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite
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](OI)C(C)(C)COC
InChIInChI=1S/C35H56IN3O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(40)37-26-28-45-46-29-27-38-32(41)24-25-39-34(42)33(44-36)35(2,3)30-43-4/h6-7,9-10,12-13,15-16,18-19,21-22,33H,5,8,11,14,17,20,23-30H2,1-4H3,(H,37,40)(H,38,41)(H,39,42)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t33-/m0/s1
InChIKeyBBFDKEUZZBJCLY-STVKZLKSSA-N
MW789.89 g/mol
LogP7.60
Rot. Bonds28

About [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite

[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite (PubChem CID 90215412) has the molecular formula C35H56IN3O5S2 and a molecular weight of 789.89 g/mol. Its IUPAC name is [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite.

Molecular Properties

Compound Name[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite
PubChem CID90215412
Molecular FormulaC35H56IN3O5S2
Molecular Weight789.89 g/mol
Exact Mass789.27
IUPAC Name[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite
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](OI)C(C)(C)COC
InChIInChI=1S/C35H56IN3O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(40)37-26-28-45-46-29-27-38-32(41)24-25-39-34(42)33(44-36)35(2,3)30-43-4/h6-7,9-10,12-13,15-16,18-19,21-22,33H,5,8,11,14,17,20,23-30H2,1-4H3,(H,37,40)(H,38,41)(H,39,42)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t33-/m0/s1
InChIKeyBBFDKEUZZBJCLY-STVKZLKSSA-N
XLogP7.60
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.89
LogP ≤ 57.60
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite 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 [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite?
The IUPAC name of [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite (CID 90215412) is [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite.
What is the SMILES notation for [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite?
The canonical SMILES for [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite 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](OI)C(C)(C)COC.
What is the InChIKey of [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite?
The InChIKey is BBFDKEUZZBJCLY-STVKZLKSSA-N. The full InChI is InChI=1S/C35H56IN3O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(40)37-26-28-45-46-29-27-38-32(41)24-25-39-34(42)33(44-36)35(2,3)30-43-4/h6-7,9-10,12-13,15-16,18-19,21-22,33H,5,8,11,14,17,20,23-30H2,1-4H3,(H,37,40)(H,38,41)(H,39,42)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t33-/m0/s1.
What are the key properties of [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite?
[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite has a molecular weight of 789.89 g/mol, XLogP of 7.60, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite is sourced from PubChem (CID 90215412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).