N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C66H112N18O28 — CID 126713898

About N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 126713898) has the molecular formula C66H112N18O28 and a molecular weight of 1605.72 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 126713898
• Molecular Formula: C66H112N18O28
• Molecular Weight: 1605.72 g/mol
• Exact Mass: 1604.79
• IUPAC Name: N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(OCCOCCn2cc(CN(CCCC[C@H](C)N(Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)nn2)OC(CO)C(O)C1O
• InChI: InChI=1S/C66H112N18O28/c1-38(80(28-45-32-83(77-73-45)12-16-103-20-24-107-65-53(69-41(4)91)61(99)57(95)49(36-87)111-65)29-46-33-84(78-74-46)13-17-104-21-25-108-66-54(70-42(5)92)62(100)58(96)50(37-88)112-66)8-6-7-9-79(26-43-30-81(75-71-43)10-14-101-18-22-105-63-51(67-39(2)89)59(97)55(93)47(34-85)109-63)27-44-31-82(76-72-44)11-15-102-19-23-106-64-52(68-40(3)90)60(98)56(94)48(35-86)110-64/h30-33,38,47-66,85-88,93-100H,6-29,34-37H2,1-5H3,(H,67,89)(H,68,90)(H,69,91)(H,70,92)/t38-,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?/m0/s1
• InChIKey: OTMPHFXNXDWQJT-OQRAUAPTSA-N
• XLogP: -9.78
• TPSA: 599.24 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 42
• Rotatable Bonds: 50
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.72
LogP ≤ 5	-9.78
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 126713898) is N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(OCCOCCn2cc(CN(CCCC[C@H](C)N(Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)nn2)OC(CO)C(O)C1O.

What is the InChIKey of N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is OTMPHFXNXDWQJT-OQRAUAPTSA-N. The full InChI is InChI=1S/C66H112N18O28/c1-38(80(28-45-32-83(77-73-45)12-16-103-20-24-107-65-53(69-41(4)91)61(99)57(95)49(36-87)111-65)29-46-33-84(78-74-46)13-17-104-21-25-108-66-54(70-42(5)92)62(100)58(96)50(37-88)112-66)8-6-7-9-79(26-43-30-81(75-71-43)10-14-101-18-22-105-63-51(67-39(2)89)59(97)55(93)47(34-85)109-63)27-44-31-82(76-72-44)11-15-102-19-23-106-64-52(68-40(3)90)60(98)56(94)48(35-86)110-64/h30-33,38,47-66,85-88,93-100H,6-29,34-37H2,1-5H3,(H,67,89)(H,68,90)(H,69,91)(H,70,92)/t38-,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?/m0/s1.

What are the key properties of N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1605.72 g/mol, XLogP of -9.78, 50 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 126713898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).