5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid

C88H144N10O25 — CID 161202192

About 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid

5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 161202192) has the molecular formula C88H144N10O25 and a molecular weight of 1742.16 g/mol. Its IUPAC name is 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid
• PubChem CID: 161202192
• Molecular Formula: C88H144N10O25
• Molecular Weight: 1742.16 g/mol
• Exact Mass: 1741.03
• IUPAC Name: 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid
• SMILES: CC(=O)NC1C(OCCCCC(=O)CCCCCC(=O)CCNc2nc(N3CCN(C(=O)CCCC(=O)O)CC3)nc(N(CCC(=O)CCCCCC(=O)CCCCOC3OC(COC(C)=O)C(C)C(C)C3NC(C)=O)COCCC(=O)CCCCCC(=O)CCCCOC3OC(COC(C)=O)C(C)C(C)C3NC(C)=O)n2)OC(COC(C)=O)C(C)C1C
• InChI: InChI=1S/C88H144N10O25/c1-57-60(4)80(90-63(7)99)83(121-75(57)53-118-66(10)102)115-49-25-22-35-69(105)29-16-13-19-32-72(108)40-43-89-86-93-87(97-47-45-96(46-48-97)78(111)38-28-39-79(112)113)95-88(94-86)98(44-41-73(109)33-20-14-17-30-70(106)36-23-26-50-116-84-81(91-64(8)100)61(5)58(2)76(122-84)54-119-67(11)103)56-114-52-42-74(110)34-21-15-18-31-71(107)37-24-27-51-117-85-82(92-65(9)101)62(6)59(3)77(123-85)55-120-68(12)104/h57-62,75-77,80-85H,13-56H2,1-12H3,(H,90,99)(H,91,100)(H,92,101)(H,112,113)(H,89,93,94,95)
• InChIKey: XKLGGXDNQNYGIP-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 448.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 63
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.16
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid (CID 161202192) is 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid is CC(=O)NC1C(OCCCCC(=O)CCCCCC(=O)CCNc2nc(N3CCN(C(=O)CCCC(=O)O)CC3)nc(N(CCC(=O)CCCCCC(=O)CCCCOC3OC(COC(C)=O)C(C)C(C)C3NC(C)=O)COCCC(=O)CCCCCC(=O)CCCCOC3OC(COC(C)=O)C(C)C(C)C3NC(C)=O)n2)OC(COC(C)=O)C(C)C1C.

What is the InChIKey of 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is XKLGGXDNQNYGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H144N10O25/c1-57-60(4)80(90-63(7)99)83(121-75(57)53-118-66(10)102)115-49-25-22-35-69(105)29-16-13-19-32-72(108)40-43-89-86-93-87(97-47-45-96(46-48-97)78(111)38-28-39-79(112)113)95-88(94-86)98(44-41-73(109)33-20-14-17-30-70(106)36-23-26-50-116-84-81(91-64(8)100)61(5)58(2)76(122-84)54-119-67(11)103)56-114-52-42-74(110)34-21-15-18-31-71(107)37-24-27-51-117-85-82(92-65(9)101)62(6)59(3)77(123-85)55-120-68(12)104/h57-62,75-77,80-85H,13-56H2,1-12H3,(H,90,99)(H,91,100)(H,92,101)(H,112,113)(H,89,93,94,95).

What are the key properties of 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid?

5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 1742.16 g/mol, XLogP of 9.16, 63 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 161202192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).