N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide

C55H99N8O29PS — CID 134310270

About N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide

N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 134310270) has the molecular formula C55H99N8O29PS and a molecular weight of 1399.46 g/mol. Its IUPAC name is N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 134310270
• Molecular Formula: C55H99N8O29PS
• Molecular Weight: 1399.46 g/mol
• Exact Mass: 1398.60
• IUPAC Name: N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOP(O)(=S)C(C)(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C55H99N8O29PS/c1-30(67)59-41-47(76)44(73)35(27-64)90-52(41)86-23-19-83-16-12-56-38(70)9-7-33(50(79)57-13-17-84-20-24-87-53-42(60-31(2)68)48(77)45(74)36(28-65)91-53)62-39(71)10-8-34(63-40(72)11-15-82-22-26-89-93(81,94)55(4,5)6)51(80)58-14-18-85-21-25-88-54-43(61-32(3)69)49(78)46(75)37(29-66)92-54/h33-37,41-49,52-54,64-66,73-78H,7-29H2,1-6H3,(H,56,70)(H,57,79)(H,58,80)(H,59,67)(H,60,68)(H,61,69)(H,62,71)(H,63,72)(H,81,94)
• InChIKey: AZLZQPMVNDTXJS-UHFFFAOYSA-N
• XLogP: -8.68
• TPSA: 536.63 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 44
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.46
LogP ≤ 5	-8.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

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 N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

The IUPAC name of N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide (CID 134310270) is N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

The canonical SMILES for N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide is CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCOCCOP(O)(=S)C(C)(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is AZLZQPMVNDTXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H99N8O29PS/c1-30(67)59-41-47(76)44(73)35(27-64)90-52(41)86-23-19-83-16-12-56-38(70)9-7-33(50(79)57-13-17-84-20-24-87-53-42(60-31(2)68)48(77)45(74)36(28-65)91-53)62-39(71)10-8-34(63-40(72)11-15-82-22-26-89-93(81,94)55(4,5)6)51(80)58-14-18-85-21-25-88-54-43(61-32(3)69)49(78)46(75)37(29-66)92-54/h33-37,41-49,52-54,64-66,73-78H,7-29H2,1-6H3,(H,56,70)(H,57,79)(H,58,80)(H,59,67)(H,60,68)(H,61,69)(H,62,71)(H,63,72)(H,81,94).

What are the key properties of N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 1399.46 g/mol, XLogP of -8.68, 44 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[tert-butyl(hydroxy)phosphinothioyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 134310270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).