[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate

C49H86N6O25P2-2 — CID 169046283

About [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate

[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate (PubChem CID 169046283) has the molecular formula C49H86N6O25P2-2 and a molecular weight of 1221.19 g/mol. Its IUPAC name is [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
• PubChem CID: 169046283
• Molecular Formula: C49H86N6O25P2-2
• Molecular Weight: 1221.19 g/mol
• Exact Mass: 1220.51
• IUPAC Name: [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
• SMILES: COP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CN1C(=O)CCCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C49H88N6O25P2/c1-30(58)52-42-46(67)44(65)36(26-56)78-48(42)74-20-12-8-14-38(61)50-18-10-4-6-16-40(63)54-24-34(60)22-32(54)28-77-82(71,72)80-35-23-33(29-76-81(69,70)73-3)55(25-35)41(64)17-7-5-11-19-51-39(62)15-9-13-21-75-49-43(53-31(2)59)47(68)45(66)37(27-57)79-49/h32-37,42-49,56-57,60,65-68H,4-29H2,1-3H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,69,70)(H,71,72)/p-2/t32-,33-,34+,35+,36?,37?,42?,43?,44?,45?,46?,47?,48?,49?/m0/s1
• InChIKey: FQWZWPGMDOMEJQ-QZSNTTCFSA-L
• XLogP: -3.83
• TPSA: 452.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.19
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

The IUPAC name of [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate (CID 169046283) is [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate.

What is the SMILES notation for [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

The canonical SMILES for [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate is COP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CN1C(=O)CCCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

The InChIKey is FQWZWPGMDOMEJQ-QZSNTTCFSA-L. The full InChI is InChI=1S/C49H88N6O25P2/c1-30(58)52-42-46(67)44(65)36(26-56)78-48(42)74-20-12-8-14-38(61)50-18-10-4-6-16-40(63)54-24-34(60)22-32(54)28-77-82(71,72)80-35-23-33(29-76-81(69,70)73-3)55(25-35)41(64)17-7-5-11-19-51-39(62)15-9-13-21-75-49-43(53-31(2)59)47(68)45(66)37(27-57)79-49/h32-37,42-49,56-57,60,65-68H,4-29H2,1-3H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,69,70)(H,71,72)/p-2/t32-,33-,34+,35+,36?,37?,42?,43?,44?,45?,46?,47?,48?,49?/m0/s1.

What are the key properties of [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate has a molecular weight of 1221.19 g/mol, XLogP of -3.83, 37 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-[[(2S,4R)-1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate is sourced from PubChem (CID 169046283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).