[4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid

C58H97N8O28P — CID 134314838

About [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid

[4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid (PubChem CID 134314838) has the molecular formula C58H97N8O28P and a molecular weight of 1385.42 g/mol. Its IUPAC name is [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
• PubChem CID: 134314838
• Molecular Formula: C58H97N8O28P
• Molecular Weight: 1385.42 g/mol
• Exact Mass: 1384.61
• IUPAC Name: [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OP(C)(=O)O)CC3)cc2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C58H97N8O28P/c1-32(70)63-45-51(78)48(75)40(29-67)91-56(45)88-22-19-85-16-13-59-43(73)27-66(28-44(74)60-14-17-86-20-23-89-57-46(64-33(2)71)52(79)49(76)41(30-68)92-57)39(25-35-5-7-36(8-6-35)26-62-54(81)37-9-11-38(12-10-37)94-95(4,83)84)55(82)61-15-18-87-21-24-90-58-47(65-34(3)72)53(80)50(77)42(31-69)93-58/h5-8,37-42,45-53,56-58,67-69,75-80H,9-31H2,1-4H3,(H,59,73)(H,60,74)(H,61,82)(H,62,81)(H,63,70)(H,64,71)(H,65,72)(H,83,84)
• InChIKey: QGIDYGNTEZEEMP-UHFFFAOYSA-N
• XLogP: -7.81
• TPSA: 518.61 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.42
LogP ≤ 5	-7.81
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

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 [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid?

The IUPAC name of [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid (CID 134314838) is [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid.

What is the SMILES notation for [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid?

The canonical SMILES for [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid is CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OP(C)(=O)O)CC3)cc2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid?

The InChIKey is QGIDYGNTEZEEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H97N8O28P/c1-32(70)63-45-51(78)48(75)40(29-67)91-56(45)88-22-19-85-16-13-59-43(73)27-66(28-44(74)60-14-17-86-20-23-89-57-46(64-33(2)71)52(79)49(76)41(30-68)92-57)39(25-35-5-7-36(8-6-35)26-62-54(81)37-9-11-38(12-10-37)94-95(4,83)84)55(82)61-15-18-87-21-24-90-58-47(65-34(3)72)53(80)50(77)42(31-69)93-58/h5-8,37-42,45-53,56-58,67-69,75-80H,9-31H2,1-4H3,(H,59,73)(H,60,74)(H,61,82)(H,62,81)(H,63,70)(H,64,71)(H,65,72)(H,83,84).

What are the key properties of [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid?

[4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid has a molecular weight of 1385.42 g/mol, XLogP of -7.81, 40 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid is sourced from PubChem (CID 134314838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).