5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide

C72H124N16O24 — CID 156558486

About 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide

5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide (PubChem CID 156558486) has the molecular formula C72H124N16O24 and a molecular weight of 1597.87 g/mol. Its IUPAC name is 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide
• PubChem CID: 156558486
• Molecular Formula: C72H124N16O24
• Molecular Weight: 1597.87 g/mol
• Exact Mass: 1596.90
• IUPAC Name: 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide
• SMILES: CC(=O)CCCC(=O)N1CCN(c2nc(NCCC(=O)NCCCNC(=O)CCCCOC3CC(CO)C(O)C(O)C3NC(C)=O)nc(N(CCC(=O)NCCCNC(=O)CCCCOC3CC(CO)C(O)C(O)C3NC(C)=O)CCC(=O)NCCCNC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)n2)CC1
• InChI: InChI=1S/C72H124N16O24/c1-44(92)15-11-19-59(102)86-32-34-88(35-33-86)72-84-70(79-29-20-56(99)76-26-12-23-73-53(96)16-5-8-36-109-50-39-48(41-89)63(103)66(106)60(50)80-45(2)93)83-71(85-72)87(30-21-57(100)77-27-13-24-74-54(97)17-6-9-37-110-51-40-49(42-90)64(104)67(107)61(51)81-46(3)94)31-22-58(101)78-28-14-25-75-55(98)18-7-10-38-111-69-62(82-47(4)95)68(108)65(105)52(43-91)112-69/h48-52,60-69,89-91,103-108H,5-43H2,1-4H3,(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,77,100)(H,78,101)(H,80,93)(H,81,94)(H,82,95)(H,79,83,84,85)
• InChIKey: RJSPIUSHKGQNKX-UHFFFAOYSA-N
• XLogP: -5.75
• TPSA: 575.45 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 52
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.87
LogP ≤ 5	-5.75
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide?

The IUPAC name of 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide (CID 156558486) is 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide.

What is the SMILES notation for 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide?

The canonical SMILES for 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide is CC(=O)CCCC(=O)N1CCN(c2nc(NCCC(=O)NCCCNC(=O)CCCCOC3CC(CO)C(O)C(O)C3NC(C)=O)nc(N(CCC(=O)NCCCNC(=O)CCCCOC3CC(CO)C(O)C(O)C3NC(C)=O)CCC(=O)NCCCNC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)n2)CC1.

What is the InChIKey of 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide?

The InChIKey is RJSPIUSHKGQNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H124N16O24/c1-44(92)15-11-19-59(102)86-32-34-88(35-33-86)72-84-70(79-29-20-56(99)76-26-12-23-73-53(96)16-5-8-36-109-50-39-48(41-89)63(103)66(106)60(50)80-45(2)93)83-71(85-72)87(30-21-57(100)77-27-13-24-74-54(97)17-6-9-37-110-51-40-49(42-90)64(104)67(107)61(51)81-46(3)94)31-22-58(101)78-28-14-25-75-55(98)18-7-10-38-111-69-62(82-47(4)95)68(108)65(105)52(43-91)112-69/h48-52,60-69,89-91,103-108H,5-43H2,1-4H3,(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,77,100)(H,78,101)(H,80,93)(H,81,94)(H,82,95)(H,79,83,84,85).

What are the key properties of 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide?

5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide has a molecular weight of 1597.87 g/mol, XLogP of -5.75, 52 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-N-[3-[3-[[4-[[3-[3-[5-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propylamino]-3-oxopropyl]-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide is sourced from PubChem (CID 156558486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).