[4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite

C58H98IN5O29 — CID 170211084

About [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite

[4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite (PubChem CID 170211084) has the molecular formula C58H98IN5O29 and a molecular weight of 1456.33 g/mol. Its IUPAC name is [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite.

Molecular Properties

• Compound Name: [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite
• PubChem CID: 170211084
• Molecular Formula: C58H98IN5O29
• Molecular Weight: 1456.33 g/mol
• Exact Mass: 1455.54
• IUPAC Name: [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite
• SMILES: O=C(CCOCC(COCCC(=O)NCCOCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)(COCCC(=O)NCCOCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)CCOCCOCCNC(=O)Cc1ccc(OI)cc1)NCCOCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C58H98IN5O29/c59-93-40-3-1-39(2-4-40)29-51(75)63-12-20-80-22-21-79-13-8-50(74)64-58(36-84-14-5-47(71)60-9-17-81-23-26-87-52-30-41(68)55(76)44(33-65)90-52,37-85-15-6-48(72)61-10-18-82-24-27-88-53-31-42(69)56(77)45(34-66)91-53)38-86-16-7-49(73)62-11-19-83-25-28-89-54-32-43(70)57(78)46(35-67)92-54/h1-4,41-46,52-57,65-70,76-78H,5-38H2,(H,60,71)(H,61,72)(H,62,73)(H,63,75)(H,64,74)/t41-,42-,43-,44-,45-,46-,52-,53-,54-,55-,56-,57-/m1/s1
• InChIKey: COZIBKAKFPDSJP-OMHLFIKPSA-N
• XLogP: -5.49
• TPSA: 466.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.33
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite?

The IUPAC name of [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite (CID 170211084) is [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite.

What is the SMILES notation for [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite?

The canonical SMILES for [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite is O=C(CCOCC(COCCC(=O)NCCOCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)(COCCC(=O)NCCOCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)CCOCCOCCNC(=O)Cc1ccc(OI)cc1)NCCOCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1.

What is the InChIKey of [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite?

The InChIKey is COZIBKAKFPDSJP-OMHLFIKPSA-N. The full InChI is InChI=1S/C58H98IN5O29/c59-93-40-3-1-39(2-4-40)29-51(75)63-12-20-80-22-21-79-13-8-50(74)64-58(36-84-14-5-47(71)60-9-17-81-23-26-87-52-30-41(68)55(76)44(33-65)90-52,37-85-15-6-48(72)61-10-18-82-24-27-88-53-31-42(69)56(77)45(34-66)91-53)38-86-16-7-49(73)62-11-19-83-25-28-89-54-32-43(70)57(78)46(35-67)92-54/h1-4,41-46,52-57,65-70,76-78H,5-38H2,(H,60,71)(H,61,72)(H,62,73)(H,63,75)(H,64,74)/t41-,42-,43-,44-,45-,46-,52-,53-,54-,55-,56-,57-/m1/s1.

What are the key properties of [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite?

[4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite has a molecular weight of 1456.33 g/mol, XLogP of -5.49, 52 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite is sourced from PubChem (CID 170211084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).