[(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite

C34H56IN3O5S2 — CID 90215407

IUPAC[(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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\CCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OI)C(C)(C)COC
InChIInChI=1S/C34H56IN3O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(39)36-25-27-44-45-28-26-37-31(40)23-24-38-33(41)32(43-35)34(2,3)29-42-4/h6-7,9-10,12-13,15-16,18-19,32H,5,8,11,14,17,20-29H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/b7-6-,10-9-,13-12-,16-15-,19-18-/t32-/m0/s1
InChIKeySNXMYGWHOXEATA-KZJSIZHPSA-N
MW777.88 g/mol
LogP7.44
Rot. Bonds28

About [(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite

[(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite (PubChem CID 90215407) has the molecular formula C34H56IN3O5S2 and a molecular weight of 777.88 g/mol. Its IUPAC name is [(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite
PubChem CID90215407
Molecular FormulaC34H56IN3O5S2
Molecular Weight777.88 g/mol
Exact Mass777.27
IUPAC Name[(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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\CCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OI)C(C)(C)COC
InChIInChI=1S/C34H56IN3O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(39)36-25-27-44-45-28-26-37-31(40)23-24-38-33(41)32(43-35)34(2,3)29-42-4/h6-7,9-10,12-13,15-16,18-19,32H,5,8,11,14,17,20-29H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/b7-6-,10-9-,13-12-,16-15-,19-18-/t32-/m0/s1
InChIKeySNXMYGWHOXEATA-KZJSIZHPSA-N
XLogP7.44
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.88
LogP ≤ 57.44
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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite (CID 90215407) is [(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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\CCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OI)C(C)(C)COC.
What is the InChIKey of [(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite?
The InChIKey is SNXMYGWHOXEATA-KZJSIZHPSA-N. The full InChI is InChI=1S/C34H56IN3O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(39)36-25-27-44-45-28-26-37-31(40)23-24-38-33(41)32(43-35)34(2,3)29-42-4/h6-7,9-10,12-13,15-16,18-19,32H,5,8,11,14,17,20-29H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/b7-6-,10-9-,13-12-,16-15-,19-18-/t32-/m0/s1.
What are the key properties of [(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite?
[(2R)-1-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite has a molecular weight of 777.88 g/mol, XLogP of 7.44, 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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] hypoiodite is sourced from PubChem (CID 90215407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).