N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide

C64H116N9O30PS — CID 172500664

About N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide

N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide (PubChem CID 172500664) has the molecular formula C64H116N9O30PS and a molecular weight of 1554.71 g/mol. Its IUPAC name is N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide
• PubChem CID: 172500664
• Molecular Formula: C64H116N9O30PS
• Molecular Weight: 1554.71 g/mol
• Exact Mass: 1553.73
• IUPAC Name: N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CN(CCCN(CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCC(=O)N2CCC(OP(O)(=S)CC(C)(C)C)CC2)OC(CO)C(O)C1O
• InChI: InChI=1S/C64H116N9O30PS/c1-40(77)68-52-58(88)55(85)44(36-74)100-61(52)97-30-27-94-22-15-67-49(82)35-73(51(84)10-7-9-50(83)72-18-11-43(12-19-72)103-104(91,105)39-64(4,5)6)17-8-16-71(33-47(80)65-13-20-92-23-25-95-28-31-98-62-53(69-41(2)78)59(89)56(86)45(37-75)101-62)34-48(81)66-14-21-93-24-26-96-29-32-99-63-54(70-42(3)79)60(90)57(87)46(38-76)102-63/h43-46,52-63,74-76,85-90H,7-39H2,1-6H3,(H,65,80)(H,66,81)(H,67,82)(H,68,77)(H,69,78)(H,70,79)(H,91,105)
• InChIKey: URBGPSGEJWMQHT-UHFFFAOYSA-N
• XLogP: -7.65
• TPSA: 531.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 50
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.71
LogP ≤ 5	-7.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

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-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide?

The IUPAC name of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide (CID 172500664) is N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide.

What is the SMILES notation for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide?

The canonical SMILES for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide is CC(=O)NC1C(OCCOCCNC(=O)CN(CCCN(CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCC(=O)N2CCC(OP(O)(=S)CC(C)(C)C)CC2)OC(CO)C(O)C1O.

What is the InChIKey of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide?

The InChIKey is URBGPSGEJWMQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H116N9O30PS/c1-40(77)68-52-58(88)55(85)44(36-74)100-61(52)97-30-27-94-22-15-67-49(82)35-73(51(84)10-7-9-50(83)72-18-11-43(12-19-72)103-104(91,105)39-64(4,5)6)17-8-16-71(33-47(80)65-13-20-92-23-25-95-28-31-98-62-53(69-41(2)78)59(89)56(86)45(37-75)101-62)34-48(81)66-14-21-93-24-26-96-29-32-99-63-54(70-42(3)79)60(90)57(87)46(38-76)102-63/h43-46,52-63,74-76,85-90H,7-39H2,1-6H3,(H,65,80)(H,66,81)(H,67,82)(H,68,77)(H,69,78)(H,70,79)(H,91,105).

What are the key properties of N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide?

N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide has a molecular weight of 1554.71 g/mol, XLogP of -7.65, 50 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-N-[3-[bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]propyl]-5-[4-[2,2-dimethylpropyl(hydroxy)phosphinothioyl]oxypiperidin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 172500664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).