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

C63H106IN7O31 — CID 170211095

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

[4-[2-[2-[2-[3-[[1-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite (PubChem CID 170211095) has the molecular formula C63H106IN7O31 and a molecular weight of 1584.46 g/mol. Its IUPAC name is [4-[2-[2-[2-[3-[[1-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite.

Molecular Properties

• Compound Name: [4-[2-[2-[2-[3-[[1-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite
• PubChem CID: 170211095
• Molecular Formula: C63H106IN7O31
• Molecular Weight: 1584.46 g/mol
• Exact Mass: 1583.60
• IUPAC Name: [4-[2-[2-[2-[3-[[1-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite
• SMILES: CC(=O)N[C@H]1[C@H](OCCOCCNC(=O)CCOCC(COCCC(=O)CNCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)(COCCC(=O)NCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CCOCCOCCNC(=O)Cc2ccc(OI)cc2)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C63H106IN7O31/c1-40(75)69-54-59(86)57(84)47(35-73)100-61(54)97-29-26-91-20-12-66-49(79)8-17-94-38-63(71-51(81)10-16-88-23-24-90-22-14-68-52(82)31-42-3-5-44(102-64)6-4-42,37-93-15-7-43(77)33-65-11-19-89-25-28-96-53-32-45(78)56(83)46(34-72)99-53)39-95-18-9-50(80)67-13-21-92-27-30-98-62-55(70-41(2)76)60(87)58(85)48(36-74)101-62/h3-6,45-48,53-62,65,72-74,78,83-87H,7-39H2,1-2H3,(H,66,79)(H,67,80)(H,68,82)(H,69,75)(H,70,76)(H,71,81)/t45-,46-,47-,48-,53-,54-,55-,56-,57+,58+,59-,60-,61-,62-/m1/s1
• InChIKey: ILPNOYXKTOYZAK-RMHQETIVSA-N
• XLogP: -7.22
• TPSA: 524.22 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 56
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.46
LogP ≤ 5	-7.22
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

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

The IUPAC name of [4-[2-[2-[2-[3-[[1-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite (CID 170211095) is [4-[2-[2-[2-[3-[[1-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]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-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite?

The canonical SMILES for [4-[2-[2-[2-[3-[[1-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite is CC(=O)N[C@H]1[C@H](OCCOCCNC(=O)CCOCC(COCCC(=O)CNCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)(COCCC(=O)NCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CCOCCOCCNC(=O)Cc2ccc(OI)cc2)O[C@H](CO)[C@H](O)[C@@H]1O.

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

The InChIKey is ILPNOYXKTOYZAK-RMHQETIVSA-N. The full InChI is InChI=1S/C63H106IN7O31/c1-40(75)69-54-59(86)57(84)47(35-73)100-61(54)97-29-26-91-20-12-66-49(79)8-17-94-38-63(71-51(81)10-16-88-23-24-90-22-14-68-52(82)31-42-3-5-44(102-64)6-4-42,37-93-15-7-43(77)33-65-11-19-89-25-28-96-53-32-45(78)56(83)46(34-72)99-53)39-95-18-9-50(80)67-13-21-92-27-30-98-62-55(70-41(2)76)60(87)58(85)48(36-74)101-62/h3-6,45-48,53-62,65,72-74,78,83-87H,7-39H2,1-2H3,(H,66,79)(H,67,80)(H,68,82)(H,69,75)(H,70,76)(H,71,81)/t45-,46-,47-,48-,53-,54-,55-,56-,57+,58+,59-,60-,61-,62-/m1/s1.

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

[4-[2-[2-[2-[3-[[1-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite has a molecular weight of 1584.46 g/mol, XLogP of -7.22, 56 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[2-[3-[[1-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[4-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxobutoxy]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl] hypoiodite is sourced from PubChem (CID 170211095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).